N-[(6S)-3-[(benzylamino)methyl]-1-[2-[(2-ethoxy-5-oxooxolan-3-yl)amino]-2-oxoethyl]-7-oxo-5,6-dihydro-2H-azepin-6-yl]isoquinoline-1-carboxamide

About N-[(6S)-3-[(benzylamino)methyl]-1-[2-[(2-ethoxy-5-oxooxolan-3-yl)amino]-2-oxoethyl]-7-oxo-5,6-dihydro-2H-azepin-6-yl]isoquinoline-1-carboxamide

N-[(6S)-3-[(benzylamino)methyl]-1-[2-[(2-ethoxy-5-oxooxolan-3-yl)amino]-2-oxoethyl]-7-oxo-5,6-dihydro-2H-azepin-6-yl]isoquinoline-1-carboxamide (PubChem CID 58595237) has the molecular formula C32H35N5O6 and a molecular weight of 585.66 g/mol. Its IUPAC name is N-[(6S)-3-[(benzylamino)methyl]-1-[2-[(2-ethoxy-5-oxooxolan-3-yl)amino]-2-oxoethyl]-7-oxo-5,6-dihydro-2H-azepin-6-yl]isoquinoline-1-carboxamide.

Molecular Properties

Compound Name	N-[(6S)-3-[(benzylamino)methyl]-1-[2-[(2-ethoxy-5-oxooxolan-3-yl)amino]-2-oxoethyl]-7-oxo-5,6-dihydro-2H-azepin-6-yl]isoquinoline-1-carboxamide
PubChem CID	58595237
Molecular Formula	C32H35N5O6
Molecular Weight	585.66 g/mol
Exact Mass	585.26
IUPAC Name	N-[(6S)-3-[(benzylamino)methyl]-1-[2-[(2-ethoxy-5-oxooxolan-3-yl)amino]-2-oxoethyl]-7-oxo-5,6-dihydro-2H-azepin-6-yl]isoquinoline-1-carboxamide
SMILES	CCOC1OC(=O)CC1NC(=O)CN1CC(CNCc2ccccc2)=CC[C@H](NC(=O)c2nccc3ccccc23)C1=O
InChI	InChI=1S/C32H35N5O6/c1-2-42-32-26(16-28(39)43-32)35-27(38)20-37-19-22(18-33-17-21-8-4-3-5-9-21)12-13-25(31(37)41)36-30(40)29-24-11-7-6-10-23(24)14-15-34-29/h3-12,14-15,25-26,32-33H,2,13,16-20H2,1H3,(H,35,38)(H,36,40)/t25-,26?,32?/m0/s1
InChIKey	NKYJMPDMULXCNK-JVCFOOGBSA-N
XLogP	2.08
TPSA	138.96 Å²
H-Bond Donors	3
H-Bond Acceptors	8
Rotatable Bonds	11
Heavy Atoms	43
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.66
LogP ≤ 5	2.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[(6S)-3-[(benzylamino)methyl]-1-[2-[(2-ethoxy-5-oxooxolan-3-yl)amino]-2-oxoethyl]-7-oxo-5,6-dihydro-2H-azepin-6-yl]isoquinoline-1-carboxamide?

The IUPAC name of N-[(6S)-3-[(benzylamino)methyl]-1-[2-[(2-ethoxy-5-oxooxolan-3-yl)amino]-2-oxoethyl]-7-oxo-5,6-dihydro-2H-azepin-6-yl]isoquinoline-1-carboxamide (CID 58595237) is N-[(6S)-3-[(benzylamino)methyl]-1-[2-[(2-ethoxy-5-oxooxolan-3-yl)amino]-2-oxoethyl]-7-oxo-5,6-dihydro-2H-azepin-6-yl]isoquinoline-1-carboxamide.

What is the SMILES notation for N-[(6S)-3-[(benzylamino)methyl]-1-[2-[(2-ethoxy-5-oxooxolan-3-yl)amino]-2-oxoethyl]-7-oxo-5,6-dihydro-2H-azepin-6-yl]isoquinoline-1-carboxamide?

The canonical SMILES for N-[(6S)-3-[(benzylamino)methyl]-1-[2-[(2-ethoxy-5-oxooxolan-3-yl)amino]-2-oxoethyl]-7-oxo-5,6-dihydro-2H-azepin-6-yl]isoquinoline-1-carboxamide is CCOC1OC(=O)CC1NC(=O)CN1CC(CNCc2ccccc2)=CC[C@H](NC(=O)c2nccc3ccccc23)C1=O.

What is the InChIKey of N-[(6S)-3-[(benzylamino)methyl]-1-[2-[(2-ethoxy-5-oxooxolan-3-yl)amino]-2-oxoethyl]-7-oxo-5,6-dihydro-2H-azepin-6-yl]isoquinoline-1-carboxamide?

The InChIKey is NKYJMPDMULXCNK-JVCFOOGBSA-N. The full InChI is InChI=1S/C32H35N5O6/c1-2-42-32-26(16-28(39)43-32)35-27(38)20-37-19-22(18-33-17-21-8-4-3-5-9-21)12-13-25(31(37)41)36-30(40)29-24-11-7-6-10-23(24)14-15-34-29/h3-12,14-15,25-26,32-33H,2,13,16-20H2,1H3,(H,35,38)(H,36,40)/t25-,26?,32?/m0/s1.

What are the key properties of N-[(6S)-3-[(benzylamino)methyl]-1-[2-[(2-ethoxy-5-oxooxolan-3-yl)amino]-2-oxoethyl]-7-oxo-5,6-dihydro-2H-azepin-6-yl]isoquinoline-1-carboxamide?

N-[(6S)-3-[(benzylamino)methyl]-1-[2-[(2-ethoxy-5-oxooxolan-3-yl)amino]-2-oxoethyl]-7-oxo-5,6-dihydro-2H-azepin-6-yl]isoquinoline-1-carboxamide has a molecular weight of 585.66 g/mol, XLogP of 2.08, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(6S)-3-[(benzylamino)methyl]-1-[2-[(2-ethoxy-5-oxooxolan-3-yl)amino]-2-oxoethyl]-7-oxo-5,6-dihydro-2H-azepin-6-yl]isoquinoline-1-carboxamide is sourced from PubChem (CID 58595237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).