(5aS,9aR)-1-methyl-7-[(1-propan-2-ylindol-3-yl)methyl]-4-(pyridin-3-ylmethyl)-3,5a,6,8,9,9a-hexahydropyrido[4,3-e][1,4]diazepine-2,5-dione

C27H33N5O2 — CID 146070070

IUPAC(5aS,9aR)-1-methyl-7-[(1-propan-2-ylindol-3-yl)methyl]-4-(pyridin-3-ylmethyl)-3,5a,6,8,9,9a-hexahydropyrido[4,3-e][1,4]diazepine-2,5-dione
SMILESCC(C)n1cc(CN2CC[C@@H]3[C@H](C2)C(=O)N(Cc2cccnc2)CC(=O)N3C)c2ccccc21
InChIInChI=1S/C27H33N5O2/c1-19(2)32-16-21(22-8-4-5-9-25(22)32)15-30-12-10-24-23(17-30)27(34)31(18-26(33)29(24)3)14-20-7-6-11-28-13-20/h4-9,11,13,16,19,23-24H,10,12,14-15,17-18H2,1-3H3/t23-,24+/m0/s1
InChIKeyPAXCCTLJDUJEGS-BJKOFHAPSA-N
MW459.59 g/mol
LogP3.31
Rot. Bonds5

About (5aS,9aR)-1-methyl-7-[(1-propan-2-ylindol-3-yl)methyl]-4-(pyridin-3-ylmethyl)-3,5a,6,8,9,9a-hexahydropyrido[4,3-e][1,4]diazepine-2,5-dione

(5aS,9aR)-1-methyl-7-[(1-propan-2-ylindol-3-yl)methyl]-4-(pyridin-3-ylmethyl)-3,5a,6,8,9,9a-hexahydropyrido[4,3-e][1,4]diazepine-2,5-dione (PubChem CID 146070070) has the molecular formula C27H33N5O2 and a molecular weight of 459.59 g/mol. Its IUPAC name is (5aS,9aR)-1-methyl-7-[(1-propan-2-ylindol-3-yl)methyl]-4-(pyridin-3-ylmethyl)-3,5a,6,8,9,9a-hexahydropyrido[4,3-e][1,4]diazepine-2,5-dione.

Molecular Properties

Compound Name(5aS,9aR)-1-methyl-7-[(1-propan-2-ylindol-3-yl)methyl]-4-(pyridin-3-ylmethyl)-3,5a,6,8,9,9a-hexahydropyrido[4,3-e][1,4]diazepine-2,5-dione
PubChem CID146070070
Molecular FormulaC27H33N5O2
Molecular Weight459.59 g/mol
Exact Mass459.26
IUPAC Name(5aS,9aR)-1-methyl-7-[(1-propan-2-ylindol-3-yl)methyl]-4-(pyridin-3-ylmethyl)-3,5a,6,8,9,9a-hexahydropyrido[4,3-e][1,4]diazepine-2,5-dione
SMILESCC(C)n1cc(CN2CC[C@@H]3[C@H](C2)C(=O)N(Cc2cccnc2)CC(=O)N3C)c2ccccc21
InChIInChI=1S/C27H33N5O2/c1-19(2)32-16-21(22-8-4-5-9-25(22)32)15-30-12-10-24-23(17-30)27(34)31(18-26(33)29(24)3)14-20-7-6-11-28-13-20/h4-9,11,13,16,19,23-24H,10,12,14-15,17-18H2,1-3H3/t23-,24+/m0/s1
InChIKeyPAXCCTLJDUJEGS-BJKOFHAPSA-N
XLogP3.31
TPSA61.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.59
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (5aS,9aR)-1-methyl-7-[(1-propan-2-ylindol-3-yl)methyl]-4-(pyridin-3-ylmethyl)-3,5a,6,8,9,9a-hexahydropyrido[4,3-e][1,4]diazepine-2,5-dione with MolForge

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Related Compounds

(5aS,9aR)-1-methyl-7-[(4-propan-2-ylphenyl)methyl]-4-(pyridin-3-ylmethyl)-3,5a,6,8,9,9a-hexahydropyrido[4,3-e][1,4]diazepine-2,5-dione
CID 146070069
(5aS,9aR)-7-[(2,5-dimethylphenyl)methyl]-1-methyl-4-(pyridin-3-ylmethyl)-3,5a,6,8,9,9a-hexahydropyrido[4,3-e][1,4]diazepine-2,5-dione
CID 146070082
(5aS,9aR)-7-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-1-methyl-4-(pyridin-3-ylmethyl)-3,5a,6,8,9,9a-hexahydropyrido[4,3-e][1,4]diazepine-2,5-dione
CID 170912027
(5aS,9aR)-7-(furan-3-ylmethyl)-1-methyl-4-(pyridin-3-ylmethyl)-3,5a,6,8,9,9a-hexahydropyrido[4,3-e][1,4]diazepine-2,5-dione
CID 146070067
(5aS,9aR)-7-[(4-ethoxy-3-methoxyphenyl)methyl]-1-methyl-4-(pyridin-3-ylmethyl)-3,5a,6,8,9,9a-hexahydropyrido[4,3-e][1,4]diazepine-2,5-dione
CID 146070076
(5aS,9aR)-4-methyl-7-[(1-methylindol-3-yl)methyl]-3,5a,6,8,9,9a-hexahydro-1H-pyrido[4,3-e][1,4]diazepine-2,5-dione
CID 146070032
1-[(1-methylindol-3-yl)methyl]pyrrolidin-3-amine
CID 55030033
1-methyl-3-[[(3S)-3-phenylpyrrolidin-1-yl]methyl]indole
CID 162743380
N,N-dimethyl-3-[(3S)-1-[(1-propan-2-ylindol-3-yl)methyl]pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide
CID 125024011
1-[1-[(1-methylindol-3-yl)methyl]piperidin-4-yl]ethanamine
CID 63597240
8-[(4-phenylphenyl)methyl]-2-(pyridin-3-ylmethyl)-6,7,9,9a-tetrahydro-3H-pyrazino[1,2-a]pyrazine-1,4-dione
CID 162525205
N-methyl-1-[1-[(1-methylindol-3-yl)methyl]pyrrolidin-3-yl]methanamine
CID 63263270

Frequently Asked Questions

What is the IUPAC name of (5aS,9aR)-1-methyl-7-[(1-propan-2-ylindol-3-yl)methyl]-4-(pyridin-3-ylmethyl)-3,5a,6,8,9,9a-hexahydropyrido[4,3-e][1,4]diazepine-2,5-dione?
The IUPAC name of (5aS,9aR)-1-methyl-7-[(1-propan-2-ylindol-3-yl)methyl]-4-(pyridin-3-ylmethyl)-3,5a,6,8,9,9a-hexahydropyrido[4,3-e][1,4]diazepine-2,5-dione (CID 146070070) is (5aS,9aR)-1-methyl-7-[(1-propan-2-ylindol-3-yl)methyl]-4-(pyridin-3-ylmethyl)-3,5a,6,8,9,9a-hexahydropyrido[4,3-e][1,4]diazepine-2,5-dione.
What is the SMILES notation for (5aS,9aR)-1-methyl-7-[(1-propan-2-ylindol-3-yl)methyl]-4-(pyridin-3-ylmethyl)-3,5a,6,8,9,9a-hexahydropyrido[4,3-e][1,4]diazepine-2,5-dione?
The canonical SMILES for (5aS,9aR)-1-methyl-7-[(1-propan-2-ylindol-3-yl)methyl]-4-(pyridin-3-ylmethyl)-3,5a,6,8,9,9a-hexahydropyrido[4,3-e][1,4]diazepine-2,5-dione is CC(C)n1cc(CN2CC[C@@H]3[C@H](C2)C(=O)N(Cc2cccnc2)CC(=O)N3C)c2ccccc21.
What is the InChIKey of (5aS,9aR)-1-methyl-7-[(1-propan-2-ylindol-3-yl)methyl]-4-(pyridin-3-ylmethyl)-3,5a,6,8,9,9a-hexahydropyrido[4,3-e][1,4]diazepine-2,5-dione?
The InChIKey is PAXCCTLJDUJEGS-BJKOFHAPSA-N. The full InChI is InChI=1S/C27H33N5O2/c1-19(2)32-16-21(22-8-4-5-9-25(22)32)15-30-12-10-24-23(17-30)27(34)31(18-26(33)29(24)3)14-20-7-6-11-28-13-20/h4-9,11,13,16,19,23-24H,10,12,14-15,17-18H2,1-3H3/t23-,24+/m0/s1.
What are the key properties of (5aS,9aR)-1-methyl-7-[(1-propan-2-ylindol-3-yl)methyl]-4-(pyridin-3-ylmethyl)-3,5a,6,8,9,9a-hexahydropyrido[4,3-e][1,4]diazepine-2,5-dione?
(5aS,9aR)-1-methyl-7-[(1-propan-2-ylindol-3-yl)methyl]-4-(pyridin-3-ylmethyl)-3,5a,6,8,9,9a-hexahydropyrido[4,3-e][1,4]diazepine-2,5-dione has a molecular weight of 459.59 g/mol, XLogP of 3.31, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5aS,9aR)-1-methyl-7-[(1-propan-2-ylindol-3-yl)methyl]-4-(pyridin-3-ylmethyl)-3,5a,6,8,9,9a-hexahydropyrido[4,3-e][1,4]diazepine-2,5-dione is sourced from PubChem (CID 146070070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).