(3S)-2-[2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-3-carboxamide

C23H24N4O6 — CID 125432865

IUPAC(3S)-2-[2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCOc1cc2c(cc1OC)CN(C(=O)C[C@@H]1NC(=O)c3ccccc3NC1=O)[C@H](C(N)=O)C2
InChIInChI=1S/C23H24N4O6/c1-32-18-8-12-7-17(21(24)29)27(11-13(12)9-19(18)33-2)20(28)10-16-23(31)25-15-6-4-3-5-14(15)22(30)26-16/h3-6,8-9,16-17H,7,10-11H2,1-2H3,(H2,24,29)(H,25,31)(H,26,30)/t16-,17-/m0/s1
InChIKeyQZBWFNNDQOMUFD-IRXDYDNUSA-N
MW452.47 g/mol
LogP0.58
Rot. Bonds5

About (3S)-2-[2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-3-carboxamide

(3S)-2-[2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 125432865) has the molecular formula C23H24N4O6 and a molecular weight of 452.47 g/mol. Its IUPAC name is (3S)-2-[2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3S)-2-[2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID125432865
Molecular FormulaC23H24N4O6
Molecular Weight452.47 g/mol
Exact Mass452.17
IUPAC Name(3S)-2-[2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCOc1cc2c(cc1OC)CN(C(=O)C[C@@H]1NC(=O)c3ccccc3NC1=O)[C@H](C(N)=O)C2
InChIInChI=1S/C23H24N4O6/c1-32-18-8-12-7-17(21(24)29)27(11-13(12)9-19(18)33-2)20(28)10-16-23(31)25-15-6-4-3-5-14(15)22(30)26-16/h3-6,8-9,16-17H,7,10-11H2,1-2H3,(H2,24,29)(H,25,31)(H,26,30)/t16-,17-/m0/s1
InChIKeyQZBWFNNDQOMUFD-IRXDYDNUSA-N
XLogP0.58
TPSA140.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.47
LogP ≤ 50.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (3S)-2-[2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-2-[2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of (3S)-2-[2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 125432865) is (3S)-2-[2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for (3S)-2-[2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for (3S)-2-[2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-3-carboxamide is COc1cc2c(cc1OC)CN(C(=O)C[C@@H]1NC(=O)c3ccccc3NC1=O)[C@H](C(N)=O)C2.
What is the InChIKey of (3S)-2-[2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is QZBWFNNDQOMUFD-IRXDYDNUSA-N. The full InChI is InChI=1S/C23H24N4O6/c1-32-18-8-12-7-17(21(24)29)27(11-13(12)9-19(18)33-2)20(28)10-16-23(31)25-15-6-4-3-5-14(15)22(30)26-16/h3-6,8-9,16-17H,7,10-11H2,1-2H3,(H2,24,29)(H,25,31)(H,26,30)/t16-,17-/m0/s1.
What are the key properties of (3S)-2-[2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-3-carboxamide?
(3S)-2-[2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 452.47 g/mol, XLogP of 0.58, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-[2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 125432865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).