10-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-9-methoxy-3-[(2S)-2-morpholin-4-ylpropanoyl]-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepin-7-one

C27H34N4O5 — CID 29219546

IUPAC10-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-9-methoxy-3-[(2S)-2-morpholin-4-ylpropanoyl]-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepin-7-one
SMILESCOc1cc(=O)n2c(c1C(=O)N1CCc3ccccc3C1)CCN(C(=O)[C@H](C)N1CCOCC1)CC2
InChIInChI=1S/C27H34N4O5/c1-19(28-13-15-36-16-14-28)26(33)29-10-8-22-25(23(35-2)17-24(32)31(22)12-11-29)27(34)30-9-7-20-5-3-4-6-21(20)18-30/h3-6,17,19H,7-16,18H2,1-2H3/t19-/m0/s1
InChIKeyQQGRFMSQLYCPAS-IBGZPJMESA-N
MW494.59 g/mol
LogP1.16
Rot. Bonds4

About 10-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-9-methoxy-3-[(2S)-2-morpholin-4-ylpropanoyl]-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepin-7-one

10-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-9-methoxy-3-[(2S)-2-morpholin-4-ylpropanoyl]-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepin-7-one (PubChem CID 29219546) has the molecular formula C27H34N4O5 and a molecular weight of 494.59 g/mol. Its IUPAC name is 10-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-9-methoxy-3-[(2S)-2-morpholin-4-ylpropanoyl]-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepin-7-one.

Molecular Properties

Compound Name10-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-9-methoxy-3-[(2S)-2-morpholin-4-ylpropanoyl]-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepin-7-one
PubChem CID29219546
Molecular FormulaC27H34N4O5
Molecular Weight494.59 g/mol
Exact Mass494.25
IUPAC Name10-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-9-methoxy-3-[(2S)-2-morpholin-4-ylpropanoyl]-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepin-7-one
SMILESCOc1cc(=O)n2c(c1C(=O)N1CCc3ccccc3C1)CCN(C(=O)[C@H](C)N1CCOCC1)CC2
InChIInChI=1S/C27H34N4O5/c1-19(28-13-15-36-16-14-28)26(33)29-10-8-22-25(23(35-2)17-24(32)31(22)12-11-29)27(34)30-9-7-20-5-3-4-6-21(20)18-30/h3-6,17,19H,7-16,18H2,1-2H3/t19-/m0/s1
InChIKeyQQGRFMSQLYCPAS-IBGZPJMESA-N
XLogP1.16
TPSA84.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.59
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 10-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-9-methoxy-3-[(2S)-2-morpholin-4-ylpropanoyl]-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepin-7-one with MolForge

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Related Compounds

10-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-9-methoxy-3-(1,2,5-thiadiazole-3-carbonyl)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepin-7-one
CID 42319780
10-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-[[4-(dimethylamino)phenyl]methyl]-9-methoxy-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepin-7-one
CID 42165941
methyl 3-[(2R)-2-morpholin-4-ylpropanoyl]-7-oxo-9-(2-thiophen-2-ylethoxy)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxylate
CID 29149476
9-methoxy-3-(2-phenoxypropanoyl)-10-(thiomorpholine-4-carbonyl)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepin-7-one
CID 45225462
(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(2-methoxyphenoxy)propan-1-one
CID 40746157
3,4-dihydro-1H-isoquinolin-2-yl-(3-methoxynaphthalen-2-yl)methanone
CID 9113222
3-[2-(benzotriazol-2-yl)acetyl]-9-methoxy-N-(3-methylbutyl)-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxamide
CID 42347745
N-[(1R)-1-(furan-2-yl)ethyl]-9-methoxy-N-methyl-3-(2-methylbenzoyl)-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxamide
CID 42163698
3-(9H-fluoren-2-ylmethyl)-9-methoxy-10-(pyrrolidine-1-carbonyl)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepin-7-one
CID 29152685
N-[(1S)-1-(furan-2-yl)ethyl]-9-methoxy-N-methyl-3-(6-methyl-2,3-dihydro-1,4-dioxine-5-carbonyl)-7-oxo-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepine-10-carboxamide
CID 42324800
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-methoxy-4-oxo-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepine-1-carboxamide
CID 171146330
9-methoxy-3-[2-(1-methylpyrrol-3-yl)acetyl]-10-(thiomorpholine-4-carbonyl)-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepin-7-one
CID 126467242

Frequently Asked Questions

What is the IUPAC name of 10-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-9-methoxy-3-[(2S)-2-morpholin-4-ylpropanoyl]-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepin-7-one?
The IUPAC name of 10-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-9-methoxy-3-[(2S)-2-morpholin-4-ylpropanoyl]-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepin-7-one (CID 29219546) is 10-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-9-methoxy-3-[(2S)-2-morpholin-4-ylpropanoyl]-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepin-7-one.
What is the SMILES notation for 10-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-9-methoxy-3-[(2S)-2-morpholin-4-ylpropanoyl]-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepin-7-one?
The canonical SMILES for 10-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-9-methoxy-3-[(2S)-2-morpholin-4-ylpropanoyl]-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepin-7-one is COc1cc(=O)n2c(c1C(=O)N1CCc3ccccc3C1)CCN(C(=O)[C@H](C)N1CCOCC1)CC2.
What is the InChIKey of 10-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-9-methoxy-3-[(2S)-2-morpholin-4-ylpropanoyl]-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepin-7-one?
The InChIKey is QQGRFMSQLYCPAS-IBGZPJMESA-N. The full InChI is InChI=1S/C27H34N4O5/c1-19(28-13-15-36-16-14-28)26(33)29-10-8-22-25(23(35-2)17-24(32)31(22)12-11-29)27(34)30-9-7-20-5-3-4-6-21(20)18-30/h3-6,17,19H,7-16,18H2,1-2H3/t19-/m0/s1.
What are the key properties of 10-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-9-methoxy-3-[(2S)-2-morpholin-4-ylpropanoyl]-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepin-7-one?
10-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-9-methoxy-3-[(2S)-2-morpholin-4-ylpropanoyl]-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepin-7-one has a molecular weight of 494.59 g/mol, XLogP of 1.16, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-9-methoxy-3-[(2S)-2-morpholin-4-ylpropanoyl]-1,2,4,5-tetrahydropyrido[1,2-d][1,4]diazepin-7-one is sourced from PubChem (CID 29219546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).