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

C25H35N5O3 — CID 45360840

IUPAC3-[(2S,5aS,8aR)-6-[[4-(dimethylamino)phenyl]methyl]-1-methyl-5-oxo-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]-N-(furan-2-ylmethyl)propanamide
SMILESCN(C)c1ccc(CN2CC[C@@H]3[C@H]2C(=O)NC[C@H](CCC(=O)NCc2ccco2)N3C)cc1
InChIInChI=1S/C25H35N5O3/c1-28(2)19-8-6-18(7-9-19)17-30-13-12-22-24(30)25(32)27-15-20(29(22)3)10-11-23(31)26-16-21-5-4-14-33-21/h4-9,14,20,22,24H,10-13,15-17H2,1-3H3,(H,26,31)(H,27,32)/t20-,22+,24-/m0/s1
InChIKeyNPTPCJUEHJZPLO-FJIJXJHWSA-N
MW453.59 g/mol
LogP1.82
Rot. Bonds8

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

3-[(2S,5aS,8aR)-6-[[4-(dimethylamino)phenyl]methyl]-1-methyl-5-oxo-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]-N-(furan-2-ylmethyl)propanamide (PubChem CID 45360840) has the molecular formula C25H35N5O3 and a molecular weight of 453.59 g/mol. Its IUPAC name is 3-[(2S,5aS,8aR)-6-[[4-(dimethylamino)phenyl]methyl]-1-methyl-5-oxo-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]-N-(furan-2-ylmethyl)propanamide.

Molecular Properties

Compound Name3-[(2S,5aS,8aR)-6-[[4-(dimethylamino)phenyl]methyl]-1-methyl-5-oxo-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]-N-(furan-2-ylmethyl)propanamide
PubChem CID45360840
Molecular FormulaC25H35N5O3
Molecular Weight453.59 g/mol
Exact Mass453.27
IUPAC Name3-[(2S,5aS,8aR)-6-[[4-(dimethylamino)phenyl]methyl]-1-methyl-5-oxo-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]-N-(furan-2-ylmethyl)propanamide
SMILESCN(C)c1ccc(CN2CC[C@@H]3[C@H]2C(=O)NC[C@H](CCC(=O)NCc2ccco2)N3C)cc1
InChIInChI=1S/C25H35N5O3/c1-28(2)19-8-6-18(7-9-19)17-30-13-12-22-24(30)25(32)27-15-20(29(22)3)10-11-23(31)26-16-21-5-4-14-33-21/h4-9,14,20,22,24H,10-13,15-17H2,1-3H3,(H,26,31)(H,27,32)/t20-,22+,24-/m0/s1
InChIKeyNPTPCJUEHJZPLO-FJIJXJHWSA-N
XLogP1.82
TPSA81.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.59
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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

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Related Compounds

3-[6-[[4-(dimethylamino)phenyl]methyl]-1-methyl-5-oxo-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]-N-(furan-2-ylmethyl)propanamide
CID 75111621
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-[(2S,5aS,8aS)-1,6-dimethyl-5-oxo-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]-N-(furan-2-ylmethyl)propanamide
CID 163121713
N-(furan-2-ylmethyl)-3-[1-methyl-6-[(1-methylindol-3-yl)methyl]-5-oxo-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]propanamide
CID 75111618
N-(furan-2-ylmethyl)-3-[1-methyl-5-oxo-6-(thiadiazol-4-ylmethyl)-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]propanamide
CID 75111636
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-[(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
4-[[(2S,5aS,8aR)-2-[3-[(4-fluorophenyl)methylamino]-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 45360924
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,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
3-[1-methyl-6-[(4-methylsulfonylphenyl)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 75111589
methyl 3-[(2S,5aS,8aS)-1-methyl-6-[(4-methylphenyl)methyl]-5-oxo-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]propanoate
CID 163154014

Frequently Asked Questions

What is the IUPAC name of 3-[(2S,5aS,8aR)-6-[[4-(dimethylamino)phenyl]methyl]-1-methyl-5-oxo-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]-N-(furan-2-ylmethyl)propanamide?
The IUPAC name of 3-[(2S,5aS,8aR)-6-[[4-(dimethylamino)phenyl]methyl]-1-methyl-5-oxo-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]-N-(furan-2-ylmethyl)propanamide (CID 45360840) is 3-[(2S,5aS,8aR)-6-[[4-(dimethylamino)phenyl]methyl]-1-methyl-5-oxo-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]-N-(furan-2-ylmethyl)propanamide.
What is the SMILES notation for 3-[(2S,5aS,8aR)-6-[[4-(dimethylamino)phenyl]methyl]-1-methyl-5-oxo-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]-N-(furan-2-ylmethyl)propanamide?
The canonical SMILES for 3-[(2S,5aS,8aR)-6-[[4-(dimethylamino)phenyl]methyl]-1-methyl-5-oxo-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]-N-(furan-2-ylmethyl)propanamide is CN(C)c1ccc(CN2CC[C@@H]3[C@H]2C(=O)NC[C@H](CCC(=O)NCc2ccco2)N3C)cc1.
What is the InChIKey of 3-[(2S,5aS,8aR)-6-[[4-(dimethylamino)phenyl]methyl]-1-methyl-5-oxo-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]-N-(furan-2-ylmethyl)propanamide?
The InChIKey is NPTPCJUEHJZPLO-FJIJXJHWSA-N. The full InChI is InChI=1S/C25H35N5O3/c1-28(2)19-8-6-18(7-9-19)17-30-13-12-22-24(30)25(32)27-15-20(29(22)3)10-11-23(31)26-16-21-5-4-14-33-21/h4-9,14,20,22,24H,10-13,15-17H2,1-3H3,(H,26,31)(H,27,32)/t20-,22+,24-/m0/s1.
What are the key properties of 3-[(2S,5aS,8aR)-6-[[4-(dimethylamino)phenyl]methyl]-1-methyl-5-oxo-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]-N-(furan-2-ylmethyl)propanamide?
3-[(2S,5aS,8aR)-6-[[4-(dimethylamino)phenyl]methyl]-1-methyl-5-oxo-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]-N-(furan-2-ylmethyl)propanamide has a molecular weight of 453.59 g/mol, XLogP of 1.82, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S,5aS,8aR)-6-[[4-(dimethylamino)phenyl]methyl]-1-methyl-5-oxo-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]-N-(furan-2-ylmethyl)propanamide is sourced from PubChem (CID 45360840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).