[(3R)-4-(1-chloropyrido[3,4-d]pyridazin-4-yl)-3-methylpiperazin-1-yl]-phenylmethanone;dicyclohexyl-(2,6-dimethoxyphenyl)phosphane;(4-isocyanophenyl)boronic acid;[(3R)-4-[1-(4-isocyanophenyl)pyrido[3,4-d]pyridazin-4-yl]-3-methylpiperazin-1-yl]-phenylmethanone

C72H77BClN12O6P — CID 159941565

IUPAC[(3R)-4-(1-chloropyrido[3,4-d]pyridazin-4-yl)-3-methylpiperazin-1-yl]-phenylmethanone;dicyclohexyl-(2,6-dimethoxyphenyl)phosphane;(4-isocyanophenyl)boronic acid;[(3R)-4-[1-(4-isocyanophenyl)pyrido[3,4-d]pyridazin-4-yl]-3-methylpiperazin-1-yl]-phenylmethanone
SMILESCOc1cccc(OC)c1P(C1CCCCC1)C1CCCCC1.C[C@@H]1CN(C(=O)c2ccccc2)CCN1c1nnc(Cl)c2ccncc12.[C-]#[N+]c1ccc(-c2nnc(N3CCN(C(=O)c4ccccc4)C[C@H]3C)c3cnccc23)cc1.[C-]#[N+]c1ccc(B(O)O)cc1
InChIInChI=1S/C26H22N6O.C20H31O2P.C19H18ClN5O.C7H6BNO2/c1-18-17-31(26(33)20-6-4-3-5-7-20)14-15-32(18)25-23-16-28-13-12-22(23)24(29-30-25)19-8-10-21(27-2)11-9-19;1-21-18-14-9-15-19(22-2)20(18)23(16-10-5-3-6-11-16)17-12-7-4-8-13-17;1-13-12-24(19(26)14-5-3-2-4-6-14)9-10-25(13)18-16-11-21-8-7-15(16)17(20)22-23-18;1-9-7-4-2-6(3-5-7)8(10)11/h3-13,16,18H,14-15,17H2,1H3;9,14-17H,3-8,10-13H2,1-2H3;2-8,11,13H,9-10,12H2,1H3;2-5,10-11H/t18-;;13-;/m1.1./s1
InChIKeyOAYHKOXJVSHIEJ-JDHNAWNVSA-N
MW1283.72 g/mol
LogP13.02
Rot. Bonds11

About [(3R)-4-(1-chloropyrido[3,4-d]pyridazin-4-yl)-3-methylpiperazin-1-yl]-phenylmethanone;dicyclohexyl-(2,6-dimethoxyphenyl)phosphane;(4-isocyanophenyl)boronic acid;[(3R)-4-[1-(4-isocyanophenyl)pyrido[3,4-d]pyridazin-4-yl]-3-methylpiperazin-1-yl]-phenylmethanone

[(3R)-4-(1-chloropyrido[3,4-d]pyridazin-4-yl)-3-methylpiperazin-1-yl]-phenylmethanone;dicyclohexyl-(2,6-dimethoxyphenyl)phosphane;(4-isocyanophenyl)boronic acid;[(3R)-4-[1-(4-isocyanophenyl)pyrido[3,4-d]pyridazin-4-yl]-3-methylpiperazin-1-yl]-phenylmethanone (PubChem CID 159941565) has the molecular formula C72H77BClN12O6P and a molecular weight of 1283.72 g/mol. Its IUPAC name is [(3R)-4-(1-chloropyrido[3,4-d]pyridazin-4-yl)-3-methylpiperazin-1-yl]-phenylmethanone;dicyclohexyl-(2,6-dimethoxyphenyl)phosphane;(4-isocyanophenyl)boronic acid;[(3R)-4-[1-(4-isocyanophenyl)pyrido[3,4-d]pyridazin-4-yl]-3-methylpiperazin-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[(3R)-4-(1-chloropyrido[3,4-d]pyridazin-4-yl)-3-methylpiperazin-1-yl]-phenylmethanone;dicyclohexyl-(2,6-dimethoxyphenyl)phosphane;(4-isocyanophenyl)boronic acid;[(3R)-4-[1-(4-isocyanophenyl)pyrido[3,4-d]pyridazin-4-yl]-3-methylpiperazin-1-yl]-phenylmethanone
PubChem CID159941565
Molecular FormulaC72H77BClN12O6P
Molecular Weight1283.72 g/mol
Exact Mass1282.56
IUPAC Name[(3R)-4-(1-chloropyrido[3,4-d]pyridazin-4-yl)-3-methylpiperazin-1-yl]-phenylmethanone;dicyclohexyl-(2,6-dimethoxyphenyl)phosphane;(4-isocyanophenyl)boronic acid;[(3R)-4-[1-(4-isocyanophenyl)pyrido[3,4-d]pyridazin-4-yl]-3-methylpiperazin-1-yl]-phenylmethanone
SMILESCOc1cccc(OC)c1P(C1CCCCC1)C1CCCCC1.C[C@@H]1CN(C(=O)c2ccccc2)CCN1c1nnc(Cl)c2ccncc12.[C-]#[N+]c1ccc(-c2nnc(N3CCN(C(=O)c4ccccc4)C[C@H]3C)c3cnccc23)cc1.[C-]#[N+]c1ccc(B(O)O)cc1
InChIInChI=1S/C26H22N6O.C20H31O2P.C19H18ClN5O.C7H6BNO2/c1-18-17-31(26(33)20-6-4-3-5-7-20)14-15-32(18)25-23-16-28-13-12-22(23)24(29-30-25)19-8-10-21(27-2)11-9-19;1-21-18-14-9-15-19(22-2)20(18)23(16-10-5-3-6-11-16)17-12-7-4-8-13-17;1-13-12-24(19(26)14-5-3-2-4-6-14)9-10-25(13)18-16-11-21-8-7-15(16)17(20)22-23-18;1-9-7-4-2-6(3-5-7)8(10)11/h3-13,16,18H,14-15,17H2,1H3;9,14-17H,3-8,10-13H2,1-2H3;2-8,11,13H,9-10,12H2,1H3;2-5,10-11H/t18-;;13-;/m1.1./s1
InChIKeyOAYHKOXJVSHIEJ-JDHNAWNVSA-N
XLogP13.02
TPSA192.08 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms93
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001283.72
LogP ≤ 513.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3R)-4-(1-chloropyrido[3,4-d]pyridazin-4-yl)-3-methylpiperazin-1-yl]-phenylmethanone;dicyclohexyl-(2,6-dimethoxyphenyl)phosphane;(4-isocyanophenyl)boronic acid;[(3R)-4-[1-(4-isocyanophenyl)pyrido[3,4-d]pyridazin-4-yl]-3-methylpiperazin-1-yl]-phenylmethanone?
The IUPAC name of [(3R)-4-(1-chloropyrido[3,4-d]pyridazin-4-yl)-3-methylpiperazin-1-yl]-phenylmethanone;dicyclohexyl-(2,6-dimethoxyphenyl)phosphane;(4-isocyanophenyl)boronic acid;[(3R)-4-[1-(4-isocyanophenyl)pyrido[3,4-d]pyridazin-4-yl]-3-methylpiperazin-1-yl]-phenylmethanone (CID 159941565) is [(3R)-4-(1-chloropyrido[3,4-d]pyridazin-4-yl)-3-methylpiperazin-1-yl]-phenylmethanone;dicyclohexyl-(2,6-dimethoxyphenyl)phosphane;(4-isocyanophenyl)boronic acid;[(3R)-4-[1-(4-isocyanophenyl)pyrido[3,4-d]pyridazin-4-yl]-3-methylpiperazin-1-yl]-phenylmethanone.
What is the SMILES notation for [(3R)-4-(1-chloropyrido[3,4-d]pyridazin-4-yl)-3-methylpiperazin-1-yl]-phenylmethanone;dicyclohexyl-(2,6-dimethoxyphenyl)phosphane;(4-isocyanophenyl)boronic acid;[(3R)-4-[1-(4-isocyanophenyl)pyrido[3,4-d]pyridazin-4-yl]-3-methylpiperazin-1-yl]-phenylmethanone?
The canonical SMILES for [(3R)-4-(1-chloropyrido[3,4-d]pyridazin-4-yl)-3-methylpiperazin-1-yl]-phenylmethanone;dicyclohexyl-(2,6-dimethoxyphenyl)phosphane;(4-isocyanophenyl)boronic acid;[(3R)-4-[1-(4-isocyanophenyl)pyrido[3,4-d]pyridazin-4-yl]-3-methylpiperazin-1-yl]-phenylmethanone is COc1cccc(OC)c1P(C1CCCCC1)C1CCCCC1.C[C@@H]1CN(C(=O)c2ccccc2)CCN1c1nnc(Cl)c2ccncc12.[C-]#[N+]c1ccc(-c2nnc(N3CCN(C(=O)c4ccccc4)C[C@H]3C)c3cnccc23)cc1.[C-]#[N+]c1ccc(B(O)O)cc1.
What is the InChIKey of [(3R)-4-(1-chloropyrido[3,4-d]pyridazin-4-yl)-3-methylpiperazin-1-yl]-phenylmethanone;dicyclohexyl-(2,6-dimethoxyphenyl)phosphane;(4-isocyanophenyl)boronic acid;[(3R)-4-[1-(4-isocyanophenyl)pyrido[3,4-d]pyridazin-4-yl]-3-methylpiperazin-1-yl]-phenylmethanone?
The InChIKey is OAYHKOXJVSHIEJ-JDHNAWNVSA-N. The full InChI is InChI=1S/C26H22N6O.C20H31O2P.C19H18ClN5O.C7H6BNO2/c1-18-17-31(26(33)20-6-4-3-5-7-20)14-15-32(18)25-23-16-28-13-12-22(23)24(29-30-25)19-8-10-21(27-2)11-9-19;1-21-18-14-9-15-19(22-2)20(18)23(16-10-5-3-6-11-16)17-12-7-4-8-13-17;1-13-12-24(19(26)14-5-3-2-4-6-14)9-10-25(13)18-16-11-21-8-7-15(16)17(20)22-23-18;1-9-7-4-2-6(3-5-7)8(10)11/h3-13,16,18H,14-15,17H2,1H3;9,14-17H,3-8,10-13H2,1-2H3;2-8,11,13H,9-10,12H2,1H3;2-5,10-11H/t18-;;13-;/m1.1./s1.
What are the key properties of [(3R)-4-(1-chloropyrido[3,4-d]pyridazin-4-yl)-3-methylpiperazin-1-yl]-phenylmethanone;dicyclohexyl-(2,6-dimethoxyphenyl)phosphane;(4-isocyanophenyl)boronic acid;[(3R)-4-[1-(4-isocyanophenyl)pyrido[3,4-d]pyridazin-4-yl]-3-methylpiperazin-1-yl]-phenylmethanone?
[(3R)-4-(1-chloropyrido[3,4-d]pyridazin-4-yl)-3-methylpiperazin-1-yl]-phenylmethanone;dicyclohexyl-(2,6-dimethoxyphenyl)phosphane;(4-isocyanophenyl)boronic acid;[(3R)-4-[1-(4-isocyanophenyl)pyrido[3,4-d]pyridazin-4-yl]-3-methylpiperazin-1-yl]-phenylmethanone has a molecular weight of 1283.72 g/mol, XLogP of 13.02, 11 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-4-(1-chloropyrido[3,4-d]pyridazin-4-yl)-3-methylpiperazin-1-yl]-phenylmethanone;dicyclohexyl-(2,6-dimethoxyphenyl)phosphane;(4-isocyanophenyl)boronic acid;[(3R)-4-[1-(4-isocyanophenyl)pyrido[3,4-d]pyridazin-4-yl]-3-methylpiperazin-1-yl]-phenylmethanone is sourced from PubChem (CID 159941565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).