(6aS)-2-methoxy-3-[5-[4-[2-(naphthalen-2-ylmethylamino)benzoyl]piperazin-1-yl]pentoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one

C40H45N5O4 — CID 46890230

IUPAC(6aS)-2-methoxy-3-[5-[4-[2-(naphthalen-2-ylmethylamino)benzoyl]piperazin-1-yl]pentoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
SMILESCOc1cc2c(cc1OCCCCCN1CCN(C(=O)c3ccccc3NCc3ccc4ccccc4c3)CC1)N=C[C@@H]1CCCN1C2=O
InChIInChI=1S/C40H45N5O4/c1-48-37-25-34-36(42-28-32-12-9-18-45(32)40(34)47)26-38(37)49-23-8-2-7-17-43-19-21-44(22-20-43)39(46)33-13-5-6-14-35(33)41-27-29-15-16-30-10-3-4-11-31(30)24-29/h3-6,10-11,13-16,24-26,28,32,41H,2,7-9,12,17-23,27H2,1H3/t32-/m0/s1
InChIKeyAPBCFIJUCKFARF-YTTGMZPUSA-N
MW659.83 g/mol
LogP6.79
Rot. Bonds12

About (6aS)-2-methoxy-3-[5-[4-[2-(naphthalen-2-ylmethylamino)benzoyl]piperazin-1-yl]pentoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one

(6aS)-2-methoxy-3-[5-[4-[2-(naphthalen-2-ylmethylamino)benzoyl]piperazin-1-yl]pentoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one (PubChem CID 46890230) has the molecular formula C40H45N5O4 and a molecular weight of 659.83 g/mol. Its IUPAC name is (6aS)-2-methoxy-3-[5-[4-[2-(naphthalen-2-ylmethylamino)benzoyl]piperazin-1-yl]pentoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one.

Molecular Properties

Compound Name(6aS)-2-methoxy-3-[5-[4-[2-(naphthalen-2-ylmethylamino)benzoyl]piperazin-1-yl]pentoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
PubChem CID46890230
Molecular FormulaC40H45N5O4
Molecular Weight659.83 g/mol
Exact Mass659.35
IUPAC Name(6aS)-2-methoxy-3-[5-[4-[2-(naphthalen-2-ylmethylamino)benzoyl]piperazin-1-yl]pentoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
SMILESCOc1cc2c(cc1OCCCCCN1CCN(C(=O)c3ccccc3NCc3ccc4ccccc4c3)CC1)N=C[C@@H]1CCCN1C2=O
InChIInChI=1S/C40H45N5O4/c1-48-37-25-34-36(42-28-32-12-9-18-45(32)40(34)47)26-38(37)49-23-8-2-7-17-43-19-21-44(22-20-43)39(46)33-13-5-6-14-35(33)41-27-29-15-16-30-10-3-4-11-31(30)24-29/h3-6,10-11,13-16,24-26,28,32,41H,2,7-9,12,17-23,27H2,1H3/t32-/m0/s1
InChIKeyAPBCFIJUCKFARF-YTTGMZPUSA-N
XLogP6.79
TPSA86.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.83
LogP ≤ 56.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6aS)-2-methoxy-3-[5-[4-[2-(naphthalen-2-ylmethylamino)benzoyl]piperazin-1-yl]pentoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
The IUPAC name of (6aS)-2-methoxy-3-[5-[4-[2-(naphthalen-2-ylmethylamino)benzoyl]piperazin-1-yl]pentoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one (CID 46890230) is (6aS)-2-methoxy-3-[5-[4-[2-(naphthalen-2-ylmethylamino)benzoyl]piperazin-1-yl]pentoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one.
What is the SMILES notation for (6aS)-2-methoxy-3-[5-[4-[2-(naphthalen-2-ylmethylamino)benzoyl]piperazin-1-yl]pentoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
The canonical SMILES for (6aS)-2-methoxy-3-[5-[4-[2-(naphthalen-2-ylmethylamino)benzoyl]piperazin-1-yl]pentoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one is COc1cc2c(cc1OCCCCCN1CCN(C(=O)c3ccccc3NCc3ccc4ccccc4c3)CC1)N=C[C@@H]1CCCN1C2=O.
What is the InChIKey of (6aS)-2-methoxy-3-[5-[4-[2-(naphthalen-2-ylmethylamino)benzoyl]piperazin-1-yl]pentoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
The InChIKey is APBCFIJUCKFARF-YTTGMZPUSA-N. The full InChI is InChI=1S/C40H45N5O4/c1-48-37-25-34-36(42-28-32-12-9-18-45(32)40(34)47)26-38(37)49-23-8-2-7-17-43-19-21-44(22-20-43)39(46)33-13-5-6-14-35(33)41-27-29-15-16-30-10-3-4-11-31(30)24-29/h3-6,10-11,13-16,24-26,28,32,41H,2,7-9,12,17-23,27H2,1H3/t32-/m0/s1.
What are the key properties of (6aS)-2-methoxy-3-[5-[4-[2-(naphthalen-2-ylmethylamino)benzoyl]piperazin-1-yl]pentoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
(6aS)-2-methoxy-3-[5-[4-[2-(naphthalen-2-ylmethylamino)benzoyl]piperazin-1-yl]pentoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one has a molecular weight of 659.83 g/mol, XLogP of 6.79, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS)-2-methoxy-3-[5-[4-[2-(naphthalen-2-ylmethylamino)benzoyl]piperazin-1-yl]pentoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one is sourced from PubChem (CID 46890230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).