5-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]-N-[(3-methoxyphenyl)methyl]pentanamide

C26H31N3O5 — CID 102104962

IUPAC5-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]-N-[(3-methoxyphenyl)methyl]pentanamide
SMILESCOc1cccc(CNC(=O)CCCCOc2cc3c(cc2OC)C(=O)N2CCC[C@H]2C=N3)c1
InChIInChI=1S/C26H31N3O5/c1-32-20-9-5-7-18(13-20)16-28-25(30)10-3-4-12-34-24-15-22-21(14-23(24)33-2)26(31)29-11-6-8-19(29)17-27-22/h5,7,9,13-15,17,19H,3-4,6,8,10-12,16H2,1-2H3,(H,28,30)/t19-/m0/s1
InChIKeyNARNUZBKKLNENP-IBGZPJMESA-N
MW465.55 g/mol
LogP3.89
Rot. Bonds10

About 5-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]-N-[(3-methoxyphenyl)methyl]pentanamide

5-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]-N-[(3-methoxyphenyl)methyl]pentanamide (PubChem CID 102104962) has the molecular formula C26H31N3O5 and a molecular weight of 465.55 g/mol. Its IUPAC name is 5-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]-N-[(3-methoxyphenyl)methyl]pentanamide.

Molecular Properties

Compound Name5-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]-N-[(3-methoxyphenyl)methyl]pentanamide
PubChem CID102104962
Molecular FormulaC26H31N3O5
Molecular Weight465.55 g/mol
Exact Mass465.23
IUPAC Name5-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]-N-[(3-methoxyphenyl)methyl]pentanamide
SMILESCOc1cccc(CNC(=O)CCCCOc2cc3c(cc2OC)C(=O)N2CCC[C@H]2C=N3)c1
InChIInChI=1S/C26H31N3O5/c1-32-20-9-5-7-18(13-20)16-28-25(30)10-3-4-12-34-24-15-22-21(14-23(24)33-2)26(31)29-11-6-8-19(29)17-27-22/h5,7,9,13-15,17,19H,3-4,6,8,10-12,16H2,1-2H3,(H,28,30)/t19-/m0/s1
InChIKeyNARNUZBKKLNENP-IBGZPJMESA-N
XLogP3.89
TPSA89.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.55
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]-N-[(3-methoxyphenyl)methyl]pentanamide with MolForge

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Related Compounds

(6aS)-3-(9-carbazol-9-ylnonoxy)-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 53468434
3-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]-N-pyren-1-ylpropanamide
CID 10436613
methyl 4-[4-[(2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]butanoylamino]-1-methylpyrrole-2-carboxylate
CID 68843365
(6aS)-3-[8-[4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]triazol-1-yl]octoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 24895812
N-[2-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]ethyl]-9-oxo-10H-acridine-4-carboxamide;methane
CID 161360995
(6aS)-2-methoxy-3-[6-[2-methoxy-4-[(E)-3-oxo-3-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]prop-1-enyl]phenoxy]hexoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 46199237
3-[3-(2-benzoyl-4,6-dichlorophenoxy)propoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 24938082
N-[4-[[3-[6-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]hexanoyl]-1,2-dihydrobenzo[e]indol-5-yl]oxymethyl]phenyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide
CID 144790966
(6aS)-2-methoxy-3-[4-[4-[4-oxo-2-(2-phenylethenyl)quinazolin-3-yl]phenoxy]butoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 123774459
methyl 4-[[4-[6-[[(6aR)-2-methoxy-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]hexanoylamino]-1-methylpyrrole-2-carbonyl]amino]benzoate
CID 126639940
(6aS)-3-[3-[4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]piperazin-1-yl]propoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;ethene
CID 159435528
(6aS)-2-methoxy-3-[2-[4-[(10-oxoanthracen-9-ylidene)methyl]phenoxy]ethoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 57344374

Frequently Asked Questions

What is the IUPAC name of 5-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]-N-[(3-methoxyphenyl)methyl]pentanamide?
The IUPAC name of 5-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]-N-[(3-methoxyphenyl)methyl]pentanamide (CID 102104962) is 5-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]-N-[(3-methoxyphenyl)methyl]pentanamide.
What is the SMILES notation for 5-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]-N-[(3-methoxyphenyl)methyl]pentanamide?
The canonical SMILES for 5-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]-N-[(3-methoxyphenyl)methyl]pentanamide is COc1cccc(CNC(=O)CCCCOc2cc3c(cc2OC)C(=O)N2CCC[C@H]2C=N3)c1.
What is the InChIKey of 5-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]-N-[(3-methoxyphenyl)methyl]pentanamide?
The InChIKey is NARNUZBKKLNENP-IBGZPJMESA-N. The full InChI is InChI=1S/C26H31N3O5/c1-32-20-9-5-7-18(13-20)16-28-25(30)10-3-4-12-34-24-15-22-21(14-23(24)33-2)26(31)29-11-6-8-19(29)17-27-22/h5,7,9,13-15,17,19H,3-4,6,8,10-12,16H2,1-2H3,(H,28,30)/t19-/m0/s1.
What are the key properties of 5-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]-N-[(3-methoxyphenyl)methyl]pentanamide?
5-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]-N-[(3-methoxyphenyl)methyl]pentanamide has a molecular weight of 465.55 g/mol, XLogP of 3.89, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]-N-[(3-methoxyphenyl)methyl]pentanamide is sourced from PubChem (CID 102104962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).