(3E)-3-chloro-3-[4-[(3S)-2',7-dichloro-6'-methylspiro[1,2-dihydroindene-3,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-1,4-diazepan-1-ium-2-ylidene]-2-imino-N,N-dimethylpropanamide

C26H31Cl3N7O+ — CID 169145720

IUPAC(3E)-3-chloro-3-[4-[(3S)-2',7-dichloro-6'-methylspiro[1,2-dihydroindene-3,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-1,4-diazepan-1-ium-2-ylidene]-2-imino-N,N-dimethylpropanamide
SMILES[H]/N=C(C(=O)N(C)C)/C(Cl)=C1/CN(c2nc(Cl)nc3c2CN(C)[C@@]2(CCc4c(Cl)cccc42)C3)CCC[NH2+]1
InChIInChI=1S/C26H30Cl3N7O/c1-34(2)24(37)22(30)21(28)20-14-36(11-5-10-31-20)23-16-13-35(3)26(12-19(16)32-25(29)33-23)9-8-15-17(26)6-4-7-18(15)27/h4,6-7,30-31H,5,8-14H2,1-3H3/p+1/b21-20+,30-22-/t26-/m0/s1
InChIKeyISHYUGFQWDAAEG-SWBIUCMNSA-O
MW563.94 g/mol
LogP2.94
Rot. Bonds3

About (3E)-3-chloro-3-[4-[(3S)-2',7-dichloro-6'-methylspiro[1,2-dihydroindene-3,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-1,4-diazepan-1-ium-2-ylidene]-2-imino-N,N-dimethylpropanamide

(3E)-3-chloro-3-[4-[(3S)-2',7-dichloro-6'-methylspiro[1,2-dihydroindene-3,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-1,4-diazepan-1-ium-2-ylidene]-2-imino-N,N-dimethylpropanamide (PubChem CID 169145720) has the molecular formula C26H31Cl3N7O+ and a molecular weight of 563.94 g/mol. Its IUPAC name is (3E)-3-chloro-3-[4-[(3S)-2',7-dichloro-6'-methylspiro[1,2-dihydroindene-3,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-1,4-diazepan-1-ium-2-ylidene]-2-imino-N,N-dimethylpropanamide.

Molecular Properties

Compound Name(3E)-3-chloro-3-[4-[(3S)-2',7-dichloro-6'-methylspiro[1,2-dihydroindene-3,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-1,4-diazepan-1-ium-2-ylidene]-2-imino-N,N-dimethylpropanamide
PubChem CID169145720
Molecular FormulaC26H31Cl3N7O+
Molecular Weight563.94 g/mol
Exact Mass562.17
IUPAC Name(3E)-3-chloro-3-[4-[(3S)-2',7-dichloro-6'-methylspiro[1,2-dihydroindene-3,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-1,4-diazepan-1-ium-2-ylidene]-2-imino-N,N-dimethylpropanamide
SMILES[H]/N=C(C(=O)N(C)C)/C(Cl)=C1/CN(c2nc(Cl)nc3c2CN(C)[C@@]2(CCc4c(Cl)cccc42)C3)CCC[NH2+]1
InChIInChI=1S/C26H30Cl3N7O/c1-34(2)24(37)22(30)21(28)20-14-36(11-5-10-31-20)23-16-13-35(3)26(12-19(16)32-25(29)33-23)9-8-15-17(26)6-4-7-18(15)27/h4,6-7,30-31H,5,8-14H2,1-3H3/p+1/b21-20+,30-22-/t26-/m0/s1
InChIKeyISHYUGFQWDAAEG-SWBIUCMNSA-O
XLogP2.94
TPSA93.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.94
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(3E)-3-chloro-3-[4-[(3S)-7-chloro-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6'-methylspiro[1,2-dihydroindene-3,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-1,4-diazepan-1-ium-2-ylidene]-2-imino-N,N-dimethylpropanamide
CID 169145832
1-[4-(4-Chloro-2'-methoxy-6'-methylspiro[1,2-dihydroindene-3,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl)piperazin-1-yl]-2-fluoroprop-2-en-1-one
CID 170367028
(3E)-3-chloro-3-[4-[(3S)-7-chloro-2'-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6'-methylspiro[1,2-dihydroindene-3,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-1,4-diazepan-1-ium-2-ylidene]-2-imino-N,N-dimethylpropanamide
CID 176703617
(3E)-3-chloro-3-[4-[(3S)-4-chloro-2'-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6'-methylspiro[1,2-dihydroindene-3,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-1,4-diazepan-1-ium-2-ylidene]-2-imino-N,N-dimethylpropanamide
CID 176704300
4-(5-chloro-3,4-dihydroisoquinolin-2(1H)-yl)-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine
CID 50977640
N-[4-(2-chlorophenyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]-2-methylpropanamide
CID 68677466
6-butanoyl-4-[2-(2-chlorophenyl)ethylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-2-carbonitrile;hydrochloride
CID 70085548
6-butanoyl-4-[2-(2-chlorophenyl)ethylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-2-carbonitrile
CID 70085549
N-[4-(2-chlorophenyl)-6-[(2E)-2-ethenylpenta-2,4-dienyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]acetamide
CID 144080987
(3S)-4'-(azepan-1-yl)-7-chloro-2'-methylspiro[1,2-dihydroindene-3,7'-6,8-dihydro-5H-pyrido[4,3-d]pyrimidine]
CID 169145349
(3S)-4'-(azepan-1-yl)-2',7-dichloro-6'-methylspiro[1,2-dihydroindene-3,7'-5,8-dihydropyrido[4,3-d]pyrimidine]
CID 169145405
(E)-3-chloro-3-[1-[7-(3-chloro-2-ethylphenyl)-2,6-dimethyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-1-N,1-N-dimethylprop-2-ene-1,2-diamine
CID 169145864

Frequently Asked Questions

What is the IUPAC name of (3E)-3-chloro-3-[4-[(3S)-2',7-dichloro-6'-methylspiro[1,2-dihydroindene-3,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-1,4-diazepan-1-ium-2-ylidene]-2-imino-N,N-dimethylpropanamide?
The IUPAC name of (3E)-3-chloro-3-[4-[(3S)-2',7-dichloro-6'-methylspiro[1,2-dihydroindene-3,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-1,4-diazepan-1-ium-2-ylidene]-2-imino-N,N-dimethylpropanamide (CID 169145720) is (3E)-3-chloro-3-[4-[(3S)-2',7-dichloro-6'-methylspiro[1,2-dihydroindene-3,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-1,4-diazepan-1-ium-2-ylidene]-2-imino-N,N-dimethylpropanamide.
What is the SMILES notation for (3E)-3-chloro-3-[4-[(3S)-2',7-dichloro-6'-methylspiro[1,2-dihydroindene-3,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-1,4-diazepan-1-ium-2-ylidene]-2-imino-N,N-dimethylpropanamide?
The canonical SMILES for (3E)-3-chloro-3-[4-[(3S)-2',7-dichloro-6'-methylspiro[1,2-dihydroindene-3,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-1,4-diazepan-1-ium-2-ylidene]-2-imino-N,N-dimethylpropanamide is [H]/N=C(C(=O)N(C)C)/C(Cl)=C1/CN(c2nc(Cl)nc3c2CN(C)[C@@]2(CCc4c(Cl)cccc42)C3)CCC[NH2+]1.
What is the InChIKey of (3E)-3-chloro-3-[4-[(3S)-2',7-dichloro-6'-methylspiro[1,2-dihydroindene-3,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-1,4-diazepan-1-ium-2-ylidene]-2-imino-N,N-dimethylpropanamide?
The InChIKey is ISHYUGFQWDAAEG-SWBIUCMNSA-O. The full InChI is InChI=1S/C26H30Cl3N7O/c1-34(2)24(37)22(30)21(28)20-14-36(11-5-10-31-20)23-16-13-35(3)26(12-19(16)32-25(29)33-23)9-8-15-17(26)6-4-7-18(15)27/h4,6-7,30-31H,5,8-14H2,1-3H3/p+1/b21-20+,30-22-/t26-/m0/s1.
What are the key properties of (3E)-3-chloro-3-[4-[(3S)-2',7-dichloro-6'-methylspiro[1,2-dihydroindene-3,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-1,4-diazepan-1-ium-2-ylidene]-2-imino-N,N-dimethylpropanamide?
(3E)-3-chloro-3-[4-[(3S)-2',7-dichloro-6'-methylspiro[1,2-dihydroindene-3,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-1,4-diazepan-1-ium-2-ylidene]-2-imino-N,N-dimethylpropanamide has a molecular weight of 563.94 g/mol, XLogP of 2.94, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-chloro-3-[4-[(3S)-2',7-dichloro-6'-methylspiro[1,2-dihydroindene-3,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-1,4-diazepan-1-ium-2-ylidene]-2-imino-N,N-dimethylpropanamide is sourced from PubChem (CID 169145720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).