[(2S)-4-[1-[4-(hydroxymethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]-2-methylpiperazin-1-yl]-piperidin-1-ylmethanone;[4-[4-[(3S)-3-methyl-4-(piperidine-1-carbonyl)piperazin-1-yl]pyrido[3,4-d]pyridazin-1-yl]phenyl]methyl carbamate;2,2,2-trichloroacetyl isocyanate

C54H61Cl3N14O7 — CID 157448282

IUPAC[(2S)-4-[1-[4-(hydroxymethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]-2-methylpiperazin-1-yl]-piperidin-1-ylmethanone;[4-[4-[(3S)-3-methyl-4-(piperidine-1-carbonyl)piperazin-1-yl]pyrido[3,4-d]pyridazin-1-yl]phenyl]methyl carbamate;2,2,2-trichloroacetyl isocyanate
SMILESC[C@H]1CN(c2nnc(-c3ccc(CO)cc3)c3ccncc23)CCN1C(=O)N1CCCCC1.C[C@H]1CN(c2nnc(-c3ccc(COC(N)=O)cc3)c3ccncc23)CCN1C(=O)N1CCCCC1.O=C=NC(=O)C(Cl)(Cl)Cl
InChIInChI=1S/C26H31N7O3.C25H30N6O2.C3Cl3NO2/c1-18-16-32(13-14-33(18)26(35)31-11-3-2-4-12-31)24-22-15-28-10-9-21(22)23(29-30-24)20-7-5-19(6-8-20)17-36-25(27)34;1-18-16-30(13-14-31(18)25(33)29-11-3-2-4-12-29)24-22-15-26-10-9-21(22)23(27-28-24)20-7-5-19(17-32)6-8-20;4-3(5,6)2(9)7-1-8/h5-10,15,18H,2-4,11-14,16-17H2,1H3,(H2,27,34);5-10,15,18,32H,2-4,11-14,16-17H2,1H3;/t2*18-;/m00./s1
InChIKeyBSMIJJHEYMFUAL-IJBYHFJWSA-N
MW1124.53 g/mol
LogP7.92
Rot. Bonds7

About [(2S)-4-[1-[4-(hydroxymethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]-2-methylpiperazin-1-yl]-piperidin-1-ylmethanone;[4-[4-[(3S)-3-methyl-4-(piperidine-1-carbonyl)piperazin-1-yl]pyrido[3,4-d]pyridazin-1-yl]phenyl]methyl carbamate;2,2,2-trichloroacetyl isocyanate

[(2S)-4-[1-[4-(hydroxymethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]-2-methylpiperazin-1-yl]-piperidin-1-ylmethanone;[4-[4-[(3S)-3-methyl-4-(piperidine-1-carbonyl)piperazin-1-yl]pyrido[3,4-d]pyridazin-1-yl]phenyl]methyl carbamate;2,2,2-trichloroacetyl isocyanate (PubChem CID 157448282) has the molecular formula C54H61Cl3N14O7 and a molecular weight of 1124.53 g/mol. Its IUPAC name is [(2S)-4-[1-[4-(hydroxymethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]-2-methylpiperazin-1-yl]-piperidin-1-ylmethanone;[4-[4-[(3S)-3-methyl-4-(piperidine-1-carbonyl)piperazin-1-yl]pyrido[3,4-d]pyridazin-1-yl]phenyl]methyl carbamate;2,2,2-trichloroacetyl isocyanate.

Molecular Properties

Compound Name[(2S)-4-[1-[4-(hydroxymethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]-2-methylpiperazin-1-yl]-piperidin-1-ylmethanone;[4-[4-[(3S)-3-methyl-4-(piperidine-1-carbonyl)piperazin-1-yl]pyrido[3,4-d]pyridazin-1-yl]phenyl]methyl carbamate;2,2,2-trichloroacetyl isocyanate
PubChem CID157448282
Molecular FormulaC54H61Cl3N14O7
Molecular Weight1124.53 g/mol
Exact Mass1122.39
IUPAC Name[(2S)-4-[1-[4-(hydroxymethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]-2-methylpiperazin-1-yl]-piperidin-1-ylmethanone;[4-[4-[(3S)-3-methyl-4-(piperidine-1-carbonyl)piperazin-1-yl]pyrido[3,4-d]pyridazin-1-yl]phenyl]methyl carbamate;2,2,2-trichloroacetyl isocyanate
SMILESC[C@H]1CN(c2nnc(-c3ccc(CO)cc3)c3ccncc23)CCN1C(=O)N1CCCCC1.C[C@H]1CN(c2nnc(-c3ccc(COC(N)=O)cc3)c3ccncc23)CCN1C(=O)N1CCCCC1.O=C=NC(=O)C(Cl)(Cl)Cl
InChIInChI=1S/C26H31N7O3.C25H30N6O2.C3Cl3NO2/c1-18-16-32(13-14-33(18)26(35)31-11-3-2-4-12-31)24-22-15-28-10-9-21(22)23(29-30-24)20-7-5-19(6-8-20)17-36-25(27)34;1-18-16-30(13-14-31(18)25(33)29-11-3-2-4-12-29)24-22-15-26-10-9-21(22)23(27-28-24)20-7-5-19(17-32)6-8-20;4-3(5,6)2(9)7-1-8/h5-10,15,18H,2-4,11-14,16-17H2,1H3,(H2,27,34);5-10,15,18,32H,2-4,11-14,16-17H2,1H3;/t2*18-;/m00./s1
InChIKeyBSMIJJHEYMFUAL-IJBYHFJWSA-N
XLogP7.92
TPSA249.97 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds7
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001124.53
LogP ≤ 57.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

Analyze [(2S)-4-[1-[4-(hydroxymethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]-2-methylpiperazin-1-yl]-piperidin-1-ylmethanone;[4-[4-[(3S)-3-methyl-4-(piperidine-1-carbonyl)piperazin-1-yl]pyrido[3,4-d]pyridazin-1-yl]phenyl]methyl carbamate;2,2,2-trichloroacetyl isocyanate with MolForge

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Related Compounds

[4-[4-[(3S)-4-(4,4-difluorocyclohexanecarbonyl)-3-methylpiperazin-1-yl]pyrido[3,4-d]pyridazin-1-yl]phenyl]methyl carbamate
CID 57657620
[4-[4-[4-(4,4-Difluorocyclohexanecarbonyl)-3-methylpiperazin-1-yl]pyrido[3,4-d]pyridazin-1-yl]phenyl]methyl carbamate
CID 68728390
[4-[4-[4-(4,4-difluorocyclohexanecarbonyl)-3-methylpiperazin-1-yl]pyrido[3,4-d]pyridazin-1-yl]phenyl]methyl N-tert-butylcarbamate
CID 68793604
[(2S)-4-(1-chloropyrido[3,4-d]pyridazin-4-yl)-2-methylpiperazin-1-yl]-(4,4-difluorocyclohexyl)methanone;(4,4-difluorocyclohexyl)-[(2S)-4-[1-[4-(hydroxymethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]-2-methylpiperazin-1-yl]methanone;[4-(hydroxymethyl)phenyl]boronic acid
CID 157467001
[4-[4-[(3S)-4-(4,4-difluorocyclohexanecarbonyl)-3-methylpiperazin-1-yl]pyrido[3,4-d]pyridazin-1-yl]phenyl]methyl carbamate;(4,4-difluorocyclohexyl)-[(2S)-4-[1-[4-(hydroxymethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]-2-methylpiperazin-1-yl]methanone;2,2,2-trichloroacetyl isocyanate
CID 160377497
(S)-(4-(1-(4-(hydroxymethyl)phenyl)pyrido[3,4-d]pyridazin-4-yl)-2-methylpiperazin-1-yl)(piperidin-1-yl)methanone
CID 25226572
(S)-(4-(4-(3-methyl-4-(piperidine-1-carbonyl)piperazin-1-yl)pyrido[3,4-d]pyridazin-1-yl)phenyl)methyl carbamate
CID 57657609
[4-[4-[3-Methyl-4-(piperidine-1-carbonyl)piperazin-1-yl]pyrido[3,4-d]pyridazin-1-yl]phenyl]methyl carbamate
CID 68730262
[4-[1-[4-(Hydroxymethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]-2-methylpiperazin-1-yl]-piperidin-1-ylmethanone
CID 68745842
[(3R)-4-(1-chloropyrido[3,4-d]pyridazin-4-yl)-3-methylpiperazin-1-yl]-phenylmethanone;[4-(hydroxymethyl)phenyl]boronic acid;[(3R)-4-[1-[4-(hydroxymethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]-3-methylpiperazin-1-yl]-phenylmethanone
CID 158126773
[(2S)-4-(1-chloropyrido[3,4-d]pyridazin-4-yl)-2-methylpiperazin-1-yl]-piperidin-1-ylmethanone;[4-(hydroxymethyl)phenyl]boronic acid;[(2S)-4-[1-[4-(hydroxymethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]-2-methylpiperazin-1-yl]-piperidin-1-ylmethanone
CID 160168447

Frequently Asked Questions

What is the IUPAC name of [(2S)-4-[1-[4-(hydroxymethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]-2-methylpiperazin-1-yl]-piperidin-1-ylmethanone;[4-[4-[(3S)-3-methyl-4-(piperidine-1-carbonyl)piperazin-1-yl]pyrido[3,4-d]pyridazin-1-yl]phenyl]methyl carbamate;2,2,2-trichloroacetyl isocyanate?
The IUPAC name of [(2S)-4-[1-[4-(hydroxymethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]-2-methylpiperazin-1-yl]-piperidin-1-ylmethanone;[4-[4-[(3S)-3-methyl-4-(piperidine-1-carbonyl)piperazin-1-yl]pyrido[3,4-d]pyridazin-1-yl]phenyl]methyl carbamate;2,2,2-trichloroacetyl isocyanate (CID 157448282) is [(2S)-4-[1-[4-(hydroxymethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]-2-methylpiperazin-1-yl]-piperidin-1-ylmethanone;[4-[4-[(3S)-3-methyl-4-(piperidine-1-carbonyl)piperazin-1-yl]pyrido[3,4-d]pyridazin-1-yl]phenyl]methyl carbamate;2,2,2-trichloroacetyl isocyanate.
What is the SMILES notation for [(2S)-4-[1-[4-(hydroxymethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]-2-methylpiperazin-1-yl]-piperidin-1-ylmethanone;[4-[4-[(3S)-3-methyl-4-(piperidine-1-carbonyl)piperazin-1-yl]pyrido[3,4-d]pyridazin-1-yl]phenyl]methyl carbamate;2,2,2-trichloroacetyl isocyanate?
The canonical SMILES for [(2S)-4-[1-[4-(hydroxymethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]-2-methylpiperazin-1-yl]-piperidin-1-ylmethanone;[4-[4-[(3S)-3-methyl-4-(piperidine-1-carbonyl)piperazin-1-yl]pyrido[3,4-d]pyridazin-1-yl]phenyl]methyl carbamate;2,2,2-trichloroacetyl isocyanate is C[C@H]1CN(c2nnc(-c3ccc(CO)cc3)c3ccncc23)CCN1C(=O)N1CCCCC1.C[C@H]1CN(c2nnc(-c3ccc(COC(N)=O)cc3)c3ccncc23)CCN1C(=O)N1CCCCC1.O=C=NC(=O)C(Cl)(Cl)Cl.
What is the InChIKey of [(2S)-4-[1-[4-(hydroxymethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]-2-methylpiperazin-1-yl]-piperidin-1-ylmethanone;[4-[4-[(3S)-3-methyl-4-(piperidine-1-carbonyl)piperazin-1-yl]pyrido[3,4-d]pyridazin-1-yl]phenyl]methyl carbamate;2,2,2-trichloroacetyl isocyanate?
The InChIKey is BSMIJJHEYMFUAL-IJBYHFJWSA-N. The full InChI is InChI=1S/C26H31N7O3.C25H30N6O2.C3Cl3NO2/c1-18-16-32(13-14-33(18)26(35)31-11-3-2-4-12-31)24-22-15-28-10-9-21(22)23(29-30-24)20-7-5-19(6-8-20)17-36-25(27)34;1-18-16-30(13-14-31(18)25(33)29-11-3-2-4-12-29)24-22-15-26-10-9-21(22)23(27-28-24)20-7-5-19(17-32)6-8-20;4-3(5,6)2(9)7-1-8/h5-10,15,18H,2-4,11-14,16-17H2,1H3,(H2,27,34);5-10,15,18,32H,2-4,11-14,16-17H2,1H3;/t2*18-;/m00./s1.
What are the key properties of [(2S)-4-[1-[4-(hydroxymethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]-2-methylpiperazin-1-yl]-piperidin-1-ylmethanone;[4-[4-[(3S)-3-methyl-4-(piperidine-1-carbonyl)piperazin-1-yl]pyrido[3,4-d]pyridazin-1-yl]phenyl]methyl carbamate;2,2,2-trichloroacetyl isocyanate?
[(2S)-4-[1-[4-(hydroxymethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]-2-methylpiperazin-1-yl]-piperidin-1-ylmethanone;[4-[4-[(3S)-3-methyl-4-(piperidine-1-carbonyl)piperazin-1-yl]pyrido[3,4-d]pyridazin-1-yl]phenyl]methyl carbamate;2,2,2-trichloroacetyl isocyanate has a molecular weight of 1124.53 g/mol, XLogP of 7.92, 7 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-4-[1-[4-(hydroxymethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]-2-methylpiperazin-1-yl]-piperidin-1-ylmethanone;[4-[4-[(3S)-3-methyl-4-(piperidine-1-carbonyl)piperazin-1-yl]pyrido[3,4-d]pyridazin-1-yl]phenyl]methyl carbamate;2,2,2-trichloroacetyl isocyanate is sourced from PubChem (CID 157448282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).