(3S)-N-[[7-[(2,4,6-trimethoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]oxolane-3-carboxamide

C22H31N5O5 — CID 30852384

IUPAC(3S)-N-[[7-[(2,4,6-trimethoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]oxolane-3-carboxamide
SMILESCOc1cc(OC)c(CN2CCc3nnc(CNC(=O)[C@H]4CCOC4)n3CC2)c(OC)c1
InChIInChI=1S/C22H31N5O5/c1-29-16-10-18(30-2)17(19(11-16)31-3)13-26-6-4-20-24-25-21(27(20)8-7-26)12-23-22(28)15-5-9-32-14-15/h10-11,15H,4-9,12-14H2,1-3H3,(H,23,28)/t15-/m0/s1
InChIKeyQYYHFWXLWCFBES-HNNXBMFYSA-N
MW445.52 g/mol
LogP1.01
Rot. Bonds8

About (3S)-N-[[7-[(2,4,6-trimethoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]oxolane-3-carboxamide

(3S)-N-[[7-[(2,4,6-trimethoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]oxolane-3-carboxamide (PubChem CID 30852384) has the molecular formula C22H31N5O5 and a molecular weight of 445.52 g/mol. Its IUPAC name is (3S)-N-[[7-[(2,4,6-trimethoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]oxolane-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[[7-[(2,4,6-trimethoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]oxolane-3-carboxamide
PubChem CID30852384
Molecular FormulaC22H31N5O5
Molecular Weight445.52 g/mol
Exact Mass445.23
IUPAC Name(3S)-N-[[7-[(2,4,6-trimethoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]oxolane-3-carboxamide
SMILESCOc1cc(OC)c(CN2CCc3nnc(CNC(=O)[C@H]4CCOC4)n3CC2)c(OC)c1
InChIInChI=1S/C22H31N5O5/c1-29-16-10-18(30-2)17(19(11-16)31-3)13-26-6-4-20-24-25-21(27(20)8-7-26)12-23-22(28)15-5-9-32-14-15/h10-11,15H,4-9,12-14H2,1-3H3,(H,23,28)/t15-/m0/s1
InChIKeyQYYHFWXLWCFBES-HNNXBMFYSA-N
XLogP1.01
TPSA99.97 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (3S)-N-[[7-[(2,4,6-trimethoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]oxolane-3-carboxamide with MolForge

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Related Compounds

N-[[7-[(4-methoxy-2,5-dimethylphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]oxolane-3-carboxamide
CID 45178255
(3S)-N-[[7-[(4-phenylphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]oxolane-3-carboxamide
CID 30852562
N-[1-[7-[(3,5-dimethoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]oxolane-3-carboxamide
CID 45177117
N-[[7-[(E)-3-(furan-2-yl)-2-methylprop-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]oxolane-3-carboxamide
CID 126462879
2-methyl-N-[(1R)-1-[7-[(2,4,6-trimethoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]propanamide
CID 42481441
(3S)-N-[[7-[(E)-3-(furan-2-yl)prop-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]oxolane-3-carboxamide
CID 42457198
N-[[7-[3-(furan-2-yl)prop-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]oxolane-3-carboxamide
CID 75099150
N-[[7-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]oxolane-3-carboxamide
CID 45185451
N-[1-[7-[(4-methoxy-2,5-dimethylphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]oxolane-3-carboxamide
CID 45211329
(3S)-N-[[7-(2-cyclohexylacetyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]oxolane-3-carboxamide
CID 42318316
N-[2-[7-[(2-chloro-4,5-dimethoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]cyclobutanecarboxamide
CID 30852389
(3R)-N-[[7-(5-methyl-1H-indole-2-carbonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]oxolane-3-carboxamide
CID 42325672

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[[7-[(2,4,6-trimethoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]oxolane-3-carboxamide?
The IUPAC name of (3S)-N-[[7-[(2,4,6-trimethoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]oxolane-3-carboxamide (CID 30852384) is (3S)-N-[[7-[(2,4,6-trimethoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]oxolane-3-carboxamide.
What is the SMILES notation for (3S)-N-[[7-[(2,4,6-trimethoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]oxolane-3-carboxamide?
The canonical SMILES for (3S)-N-[[7-[(2,4,6-trimethoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]oxolane-3-carboxamide is COc1cc(OC)c(CN2CCc3nnc(CNC(=O)[C@H]4CCOC4)n3CC2)c(OC)c1.
What is the InChIKey of (3S)-N-[[7-[(2,4,6-trimethoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]oxolane-3-carboxamide?
The InChIKey is QYYHFWXLWCFBES-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H31N5O5/c1-29-16-10-18(30-2)17(19(11-16)31-3)13-26-6-4-20-24-25-21(27(20)8-7-26)12-23-22(28)15-5-9-32-14-15/h10-11,15H,4-9,12-14H2,1-3H3,(H,23,28)/t15-/m0/s1.
What are the key properties of (3S)-N-[[7-[(2,4,6-trimethoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]oxolane-3-carboxamide?
(3S)-N-[[7-[(2,4,6-trimethoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]oxolane-3-carboxamide has a molecular weight of 445.52 g/mol, XLogP of 1.01, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[[7-[(2,4,6-trimethoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]oxolane-3-carboxamide is sourced from PubChem (CID 30852384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).