4-(3-chloro-2-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)-7-[(2Z,4E)-5-ethenylocta-2,4-dien-4-yl]-6-ethyl-2-methoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine

C28H39ClN6O — CID 169145757

IUPAC4-(3-chloro-2-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)-7-[(2Z,4E)-5-ethenylocta-2,4-dien-4-yl]-6-ethyl-2-methoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
SMILESC=C/C(CCC)=C(\C=C/C)C1Cc2nc(OC)nc(N3CCCn4nc(C)c(Cl)c4C3)c2CN1CC
InChIInChI=1S/C28H39ClN6O/c1-7-12-20(9-3)21(13-8-2)24-16-23-22(17-33(24)10-4)27(31-28(30-23)36-6)34-14-11-15-35-25(18-34)26(29)19(5)32-35/h8-9,13,24H,3,7,10-12,14-18H2,1-2,4-6H3/b13-8-,21-20-
InChIKeyTZBMSQFDPPFSEP-MBCMKVIVSA-N
MW511.11 g/mol
LogP5.66
Rot. Bonds8

About 4-(3-chloro-2-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)-7-[(2Z,4E)-5-ethenylocta-2,4-dien-4-yl]-6-ethyl-2-methoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine

4-(3-chloro-2-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)-7-[(2Z,4E)-5-ethenylocta-2,4-dien-4-yl]-6-ethyl-2-methoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine (PubChem CID 169145757) has the molecular formula C28H39ClN6O and a molecular weight of 511.11 g/mol. Its IUPAC name is 4-(3-chloro-2-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)-7-[(2Z,4E)-5-ethenylocta-2,4-dien-4-yl]-6-ethyl-2-methoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine.

Molecular Properties

Compound Name4-(3-chloro-2-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)-7-[(2Z,4E)-5-ethenylocta-2,4-dien-4-yl]-6-ethyl-2-methoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
PubChem CID169145757
Molecular FormulaC28H39ClN6O
Molecular Weight511.11 g/mol
Exact Mass510.29
IUPAC Name4-(3-chloro-2-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)-7-[(2Z,4E)-5-ethenylocta-2,4-dien-4-yl]-6-ethyl-2-methoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
SMILESC=C/C(CCC)=C(\C=C/C)C1Cc2nc(OC)nc(N3CCCn4nc(C)c(Cl)c4C3)c2CN1CC
InChIInChI=1S/C28H39ClN6O/c1-7-12-20(9-3)21(13-8-2)24-16-23-22(17-33(24)10-4)27(31-28(30-23)36-6)34-14-11-15-35-25(18-34)26(29)19(5)32-35/h8-9,13,24H,3,7,10-12,14-18H2,1-2,4-6H3/b13-8-,21-20-
InChIKeyTZBMSQFDPPFSEP-MBCMKVIVSA-N
XLogP5.66
TPSA59.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.11
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 4-(3-chloro-2-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)-7-[(2Z,4E)-5-ethenylocta-2,4-dien-4-yl]-6-ethyl-2-methoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine with MolForge

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Related Compounds

4-(3-chloro-2-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)-7-[(2Z,4E)-5-ethenylocta-2,4-dien-4-yl]-6-ethyl-2-methoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;N-methylmethanamine
CID 169145756
N,N'-diamino-3-chloro-5-[2-methoxy-6-methyl-7-(2-propylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-N-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboximidamide
CID 176703907
N-amino-3-chloro-5-[2-methoxy-6-methyl-7-(2-propylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-N-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboximidamide
CID 176703937
2-[3-chloro-5-[2-methoxy-6-methyl-7-(2-propylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]acetonitrile
CID 176703996

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-2-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)-7-[(2Z,4E)-5-ethenylocta-2,4-dien-4-yl]-6-ethyl-2-methoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
The IUPAC name of 4-(3-chloro-2-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)-7-[(2Z,4E)-5-ethenylocta-2,4-dien-4-yl]-6-ethyl-2-methoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine (CID 169145757) is 4-(3-chloro-2-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)-7-[(2Z,4E)-5-ethenylocta-2,4-dien-4-yl]-6-ethyl-2-methoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine.
What is the SMILES notation for 4-(3-chloro-2-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)-7-[(2Z,4E)-5-ethenylocta-2,4-dien-4-yl]-6-ethyl-2-methoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
The canonical SMILES for 4-(3-chloro-2-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)-7-[(2Z,4E)-5-ethenylocta-2,4-dien-4-yl]-6-ethyl-2-methoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine is C=C/C(CCC)=C(\C=C/C)C1Cc2nc(OC)nc(N3CCCn4nc(C)c(Cl)c4C3)c2CN1CC.
What is the InChIKey of 4-(3-chloro-2-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)-7-[(2Z,4E)-5-ethenylocta-2,4-dien-4-yl]-6-ethyl-2-methoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
The InChIKey is TZBMSQFDPPFSEP-MBCMKVIVSA-N. The full InChI is InChI=1S/C28H39ClN6O/c1-7-12-20(9-3)21(13-8-2)24-16-23-22(17-33(24)10-4)27(31-28(30-23)36-6)34-14-11-15-35-25(18-34)26(29)19(5)32-35/h8-9,13,24H,3,7,10-12,14-18H2,1-2,4-6H3/b13-8-,21-20-.
What are the key properties of 4-(3-chloro-2-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)-7-[(2Z,4E)-5-ethenylocta-2,4-dien-4-yl]-6-ethyl-2-methoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
4-(3-chloro-2-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)-7-[(2Z,4E)-5-ethenylocta-2,4-dien-4-yl]-6-ethyl-2-methoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine has a molecular weight of 511.11 g/mol, XLogP of 5.66, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-2-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)-7-[(2Z,4E)-5-ethenylocta-2,4-dien-4-yl]-6-ethyl-2-methoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine is sourced from PubChem (CID 169145757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).