3-[(2S,5aS,8aS)-6-[(3-chlorophenyl)methyl]-1-methyl-5-oxo-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]-N-(pyridin-3-ylmethyl)propanamide

C24H30ClN5O2 — CID 162798433

IUPAC3-[(2S,5aS,8aS)-6-[(3-chlorophenyl)methyl]-1-methyl-5-oxo-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]-N-(pyridin-3-ylmethyl)propanamide
SMILESCN1[C@@H](CCC(=O)NCc2cccnc2)CNC(=O)[C@@H]2[C@@H]1CCN2Cc1cccc(Cl)c1
InChIInChI=1S/C24H30ClN5O2/c1-29-20(7-8-22(31)27-14-18-5-3-10-26-13-18)15-28-24(32)23-21(29)9-11-30(23)16-17-4-2-6-19(25)12-17/h2-6,10,12-13,20-21,23H,7-9,11,14-16H2,1H3,(H,27,31)(H,28,32)/t20-,21-,23-/m0/s1
InChIKeyLXMTYRAJKYUMET-FUDKSRODSA-N
MW455.99 g/mol
LogP2.20
Rot. Bonds7

About 3-[(2S,5aS,8aS)-6-[(3-chlorophenyl)methyl]-1-methyl-5-oxo-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]-N-(pyridin-3-ylmethyl)propanamide

3-[(2S,5aS,8aS)-6-[(3-chlorophenyl)methyl]-1-methyl-5-oxo-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]-N-(pyridin-3-ylmethyl)propanamide (PubChem CID 162798433) has the molecular formula C24H30ClN5O2 and a molecular weight of 455.99 g/mol. Its IUPAC name is 3-[(2S,5aS,8aS)-6-[(3-chlorophenyl)methyl]-1-methyl-5-oxo-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]-N-(pyridin-3-ylmethyl)propanamide.

Molecular Properties

Compound Name3-[(2S,5aS,8aS)-6-[(3-chlorophenyl)methyl]-1-methyl-5-oxo-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]-N-(pyridin-3-ylmethyl)propanamide
PubChem CID162798433
Molecular FormulaC24H30ClN5O2
Molecular Weight455.99 g/mol
Exact Mass455.21
IUPAC Name3-[(2S,5aS,8aS)-6-[(3-chlorophenyl)methyl]-1-methyl-5-oxo-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]-N-(pyridin-3-ylmethyl)propanamide
SMILESCN1[C@@H](CCC(=O)NCc2cccnc2)CNC(=O)[C@@H]2[C@@H]1CCN2Cc1cccc(Cl)c1
InChIInChI=1S/C24H30ClN5O2/c1-29-20(7-8-22(31)27-14-18-5-3-10-26-13-18)15-28-24(32)23-21(29)9-11-30(23)16-17-4-2-6-19(25)12-17/h2-6,10,12-13,20-21,23H,7-9,11,14-16H2,1H3,(H,27,31)(H,28,32)/t20-,21-,23-/m0/s1
InChIKeyLXMTYRAJKYUMET-FUDKSRODSA-N
XLogP2.20
TPSA77.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.99
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[(2S,5aS,8aS)-6-[(3-chlorophenyl)methyl]-1-methyl-5-oxo-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]-N-(pyridin-3-ylmethyl)propanamide with MolForge

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Related Compounds

3-[(2S,5aS,8aS)-6-(cyclopropylmethyl)-1-methyl-5-oxo-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]-N-(pyridin-3-ylmethyl)propanamide
CID 163117779
3-[(2S,5aS,8aR)-6-(1H-imidazol-2-ylmethyl)-1-methyl-5-oxo-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]-N-(pyridin-3-ylmethyl)propanamide
CID 45360999
6-[(3-chlorophenyl)methyl]-1-methyl-2-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one
CID 75111919
3-[(2S,5aS,8aR)-6-[(4-hydroxyphenyl)methyl]-1-methyl-5-oxo-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]-N-benzylpropanamide
CID 45360958
3-[1-methyl-6-(1-methylpiperidin-4-yl)-5-oxo-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]-N-(pyridin-3-ylmethyl)propanamide
CID 75111772
3-[(2S,5aS,8aS)-6-[(4-hydroxyphenyl)methyl]-1-methyl-5-oxo-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]-N-[(4-fluorophenyl)methyl]propanamide
CID 162796483
3-[(2S,5aS,8aS)-1-methyl-5-oxo-6-(pyridin-2-ylmethyl)-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]-N-[(4-fluorophenyl)methyl]propanamide
CID 163118178
4-[[2-[3-(furan-2-ylmethylamino)-3-oxopropyl]-1-methyl-5-oxo-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-6-yl]methyl]benzoic acid
CID 75111635
3-[6-[(4-hydroxyphenyl)methyl]-1-methyl-5-oxo-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]-N-prop-2-ynylpropanamide
CID 75111586
3-[(2S,5aS,8aR)-1-methyl-5-oxo-6-(thiophen-2-ylmethyl)-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]-N-(thiophen-2-ylmethyl)propanamide
CID 45361015
3-[(4R,7R,8aR)-7-[(3-chlorophenyl)methylamino]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-(pyridin-3-ylmethyl)propanamide
CID 163159773
3-[(2S,5aS,8aS)-1-methyl-5-oxo-6-propan-2-yl-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]-N-benzylpropanamide
CID 162799109

Frequently Asked Questions

What is the IUPAC name of 3-[(2S,5aS,8aS)-6-[(3-chlorophenyl)methyl]-1-methyl-5-oxo-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]-N-(pyridin-3-ylmethyl)propanamide?
The IUPAC name of 3-[(2S,5aS,8aS)-6-[(3-chlorophenyl)methyl]-1-methyl-5-oxo-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]-N-(pyridin-3-ylmethyl)propanamide (CID 162798433) is 3-[(2S,5aS,8aS)-6-[(3-chlorophenyl)methyl]-1-methyl-5-oxo-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]-N-(pyridin-3-ylmethyl)propanamide.
What is the SMILES notation for 3-[(2S,5aS,8aS)-6-[(3-chlorophenyl)methyl]-1-methyl-5-oxo-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]-N-(pyridin-3-ylmethyl)propanamide?
The canonical SMILES for 3-[(2S,5aS,8aS)-6-[(3-chlorophenyl)methyl]-1-methyl-5-oxo-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]-N-(pyridin-3-ylmethyl)propanamide is CN1[C@@H](CCC(=O)NCc2cccnc2)CNC(=O)[C@@H]2[C@@H]1CCN2Cc1cccc(Cl)c1.
What is the InChIKey of 3-[(2S,5aS,8aS)-6-[(3-chlorophenyl)methyl]-1-methyl-5-oxo-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]-N-(pyridin-3-ylmethyl)propanamide?
The InChIKey is LXMTYRAJKYUMET-FUDKSRODSA-N. The full InChI is InChI=1S/C24H30ClN5O2/c1-29-20(7-8-22(31)27-14-18-5-3-10-26-13-18)15-28-24(32)23-21(29)9-11-30(23)16-17-4-2-6-19(25)12-17/h2-6,10,12-13,20-21,23H,7-9,11,14-16H2,1H3,(H,27,31)(H,28,32)/t20-,21-,23-/m0/s1.
What are the key properties of 3-[(2S,5aS,8aS)-6-[(3-chlorophenyl)methyl]-1-methyl-5-oxo-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]-N-(pyridin-3-ylmethyl)propanamide?
3-[(2S,5aS,8aS)-6-[(3-chlorophenyl)methyl]-1-methyl-5-oxo-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]-N-(pyridin-3-ylmethyl)propanamide has a molecular weight of 455.99 g/mol, XLogP of 2.20, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S,5aS,8aS)-6-[(3-chlorophenyl)methyl]-1-methyl-5-oxo-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]-N-(pyridin-3-ylmethyl)propanamide is sourced from PubChem (CID 162798433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).