(6aS)-3-[3-[4-(3-carbazol-9-ylpropyl)piperazin-1-yl]propoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one

C35H41N5O3 — CID 45028945

IUPAC(6aS)-3-[3-[4-(3-carbazol-9-ylpropyl)piperazin-1-yl]propoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
SMILESCOc1cc2c(cc1OCCCN1CCN(CCCn3c4ccccc4c4ccccc43)CC1)N=C[C@@H]1CCCN1C2=O
InChIInChI=1S/C35H41N5O3/c1-42-33-23-29-30(36-25-26-9-6-16-39(26)35(29)41)24-34(33)43-22-8-15-38-20-18-37(19-21-38)14-7-17-40-31-12-4-2-10-27(31)28-11-3-5-13-32(28)40/h2-5,10-13,23-26H,6-9,14-22H2,1H3/t26-/m0/s1
InChIKeyPWWXJRATTSECRZ-SANMLTNESA-N
MW579.75 g/mol
LogP5.60
Rot. Bonds10

About (6aS)-3-[3-[4-(3-carbazol-9-ylpropyl)piperazin-1-yl]propoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one

(6aS)-3-[3-[4-(3-carbazol-9-ylpropyl)piperazin-1-yl]propoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one (PubChem CID 45028945) has the molecular formula C35H41N5O3 and a molecular weight of 579.75 g/mol. Its IUPAC name is (6aS)-3-[3-[4-(3-carbazol-9-ylpropyl)piperazin-1-yl]propoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one.

Molecular Properties

Compound Name(6aS)-3-[3-[4-(3-carbazol-9-ylpropyl)piperazin-1-yl]propoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
PubChem CID45028945
Molecular FormulaC35H41N5O3
Molecular Weight579.75 g/mol
Exact Mass579.32
IUPAC Name(6aS)-3-[3-[4-(3-carbazol-9-ylpropyl)piperazin-1-yl]propoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
SMILESCOc1cc2c(cc1OCCCN1CCN(CCCn3c4ccccc4c4ccccc43)CC1)N=C[C@@H]1CCCN1C2=O
InChIInChI=1S/C35H41N5O3/c1-42-33-23-29-30(36-25-26-9-6-16-39(26)35(29)41)24-34(33)43-22-8-15-38-20-18-37(19-21-38)14-7-17-40-31-12-4-2-10-27(31)28-11-3-5-13-32(28)40/h2-5,10-13,23-26H,6-9,14-22H2,1H3/t26-/m0/s1
InChIKeyPWWXJRATTSECRZ-SANMLTNESA-N
XLogP5.60
TPSA62.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.75
LogP ≤ 55.60
H-Bond Donors ≤ 50
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)-3-[3-[4-(3-carbazol-9-ylpropyl)piperazin-1-yl]propoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
The IUPAC name of (6aS)-3-[3-[4-(3-carbazol-9-ylpropyl)piperazin-1-yl]propoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one (CID 45028945) is (6aS)-3-[3-[4-(3-carbazol-9-ylpropyl)piperazin-1-yl]propoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one.
What is the SMILES notation for (6aS)-3-[3-[4-(3-carbazol-9-ylpropyl)piperazin-1-yl]propoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
The canonical SMILES for (6aS)-3-[3-[4-(3-carbazol-9-ylpropyl)piperazin-1-yl]propoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one is COc1cc2c(cc1OCCCN1CCN(CCCn3c4ccccc4c4ccccc43)CC1)N=C[C@@H]1CCCN1C2=O.
What is the InChIKey of (6aS)-3-[3-[4-(3-carbazol-9-ylpropyl)piperazin-1-yl]propoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
The InChIKey is PWWXJRATTSECRZ-SANMLTNESA-N. The full InChI is InChI=1S/C35H41N5O3/c1-42-33-23-29-30(36-25-26-9-6-16-39(26)35(29)41)24-34(33)43-22-8-15-38-20-18-37(19-21-38)14-7-17-40-31-12-4-2-10-27(31)28-11-3-5-13-32(28)40/h2-5,10-13,23-26H,6-9,14-22H2,1H3/t26-/m0/s1.
What are the key properties of (6aS)-3-[3-[4-(3-carbazol-9-ylpropyl)piperazin-1-yl]propoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one?
(6aS)-3-[3-[4-(3-carbazol-9-ylpropyl)piperazin-1-yl]propoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one has a molecular weight of 579.75 g/mol, XLogP of 5.60, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS)-3-[3-[4-(3-carbazol-9-ylpropyl)piperazin-1-yl]propoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one is sourced from PubChem (CID 45028945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).