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

C41H47N5O4 — CID 46890231

IUPAC(6aS)-2-methoxy-3-[6-[4-[2-(naphthalen-2-ylmethylamino)benzoyl]piperazin-1-yl]hexoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
SMILESCOc1cc2c(cc1OCCCCCCN1CCN(C(=O)c3ccccc3NCc3ccc4ccccc4c3)CC1)N=C[C@@H]1CCCN1C2=O
InChIInChI=1S/C41H47N5O4/c1-49-38-26-35-37(43-29-33-13-10-19-46(33)41(35)48)27-39(38)50-24-9-3-2-8-18-44-20-22-45(23-21-44)40(47)34-14-6-7-15-36(34)42-28-30-16-17-31-11-4-5-12-32(31)25-30/h4-7,11-12,14-17,25-27,29,33,42H,2-3,8-10,13,18-24,28H2,1H3/t33-/m0/s1
InChIKeyDLMHGDJYRFBFRI-XIFFEERXSA-N
MW673.86 g/mol
LogP7.18
Rot. Bonds13

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

(6aS)-2-methoxy-3-[6-[4-[2-(naphthalen-2-ylmethylamino)benzoyl]piperazin-1-yl]hexoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one (PubChem CID 46890231) has the molecular formula C41H47N5O4 and a molecular weight of 673.86 g/mol. Its IUPAC name is (6aS)-2-methoxy-3-[6-[4-[2-(naphthalen-2-ylmethylamino)benzoyl]piperazin-1-yl]hexoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one.

Molecular Properties

Compound Name(6aS)-2-methoxy-3-[6-[4-[2-(naphthalen-2-ylmethylamino)benzoyl]piperazin-1-yl]hexoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
PubChem CID46890231
Molecular FormulaC41H47N5O4
Molecular Weight673.86 g/mol
Exact Mass673.36
IUPAC Name(6aS)-2-methoxy-3-[6-[4-[2-(naphthalen-2-ylmethylamino)benzoyl]piperazin-1-yl]hexoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
SMILESCOc1cc2c(cc1OCCCCCCN1CCN(C(=O)c3ccccc3NCc3ccc4ccccc4c3)CC1)N=C[C@@H]1CCCN1C2=O
InChIInChI=1S/C41H47N5O4/c1-49-38-26-35-37(43-29-33-13-10-19-46(33)41(35)48)27-39(38)50-24-9-3-2-8-18-44-20-22-45(23-21-44)40(47)34-14-6-7-15-36(34)42-28-30-16-17-31-11-4-5-12-32(31)25-30/h4-7,11-12,14-17,25-27,29,33,42H,2-3,8-10,13,18-24,28H2,1H3/t33-/m0/s1
InChIKeyDLMHGDJYRFBFRI-XIFFEERXSA-N
XLogP7.18
TPSA86.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.86
LogP ≤ 57.18
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-[6-[4-[2-(naphthalen-2-ylmethylamino)benzoyl]piperazin-1-yl]hexoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
The IUPAC name of (6aS)-2-methoxy-3-[6-[4-[2-(naphthalen-2-ylmethylamino)benzoyl]piperazin-1-yl]hexoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one (CID 46890231) is (6aS)-2-methoxy-3-[6-[4-[2-(naphthalen-2-ylmethylamino)benzoyl]piperazin-1-yl]hexoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one.
What is the SMILES notation for (6aS)-2-methoxy-3-[6-[4-[2-(naphthalen-2-ylmethylamino)benzoyl]piperazin-1-yl]hexoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
The canonical SMILES for (6aS)-2-methoxy-3-[6-[4-[2-(naphthalen-2-ylmethylamino)benzoyl]piperazin-1-yl]hexoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one is COc1cc2c(cc1OCCCCCCN1CCN(C(=O)c3ccccc3NCc3ccc4ccccc4c3)CC1)N=C[C@@H]1CCCN1C2=O.
What is the InChIKey of (6aS)-2-methoxy-3-[6-[4-[2-(naphthalen-2-ylmethylamino)benzoyl]piperazin-1-yl]hexoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
The InChIKey is DLMHGDJYRFBFRI-XIFFEERXSA-N. The full InChI is InChI=1S/C41H47N5O4/c1-49-38-26-35-37(43-29-33-13-10-19-46(33)41(35)48)27-39(38)50-24-9-3-2-8-18-44-20-22-45(23-21-44)40(47)34-14-6-7-15-36(34)42-28-30-16-17-31-11-4-5-12-32(31)25-30/h4-7,11-12,14-17,25-27,29,33,42H,2-3,8-10,13,18-24,28H2,1H3/t33-/m0/s1.
What are the key properties of (6aS)-2-methoxy-3-[6-[4-[2-(naphthalen-2-ylmethylamino)benzoyl]piperazin-1-yl]hexoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
(6aS)-2-methoxy-3-[6-[4-[2-(naphthalen-2-ylmethylamino)benzoyl]piperazin-1-yl]hexoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one has a molecular weight of 673.86 g/mol, XLogP of 7.18, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS)-2-methoxy-3-[6-[4-[2-(naphthalen-2-ylmethylamino)benzoyl]piperazin-1-yl]hexoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one is sourced from PubChem (CID 46890231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).