(1S,3R,12bS)-10-[3-(dimethylamino)-3-oxopropyl]-3-[2-(3-imidazol-1-ylpropylamino)-2-oxoethyl]-12b-methyl-4-oxo-N,N-di(propan-2-yl)-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizine-1-carboxamide

C36H51N7O4 — CID 44601889

IUPAC(1S,3R,12bS)-10-[3-(dimethylamino)-3-oxopropyl]-3-[2-(3-imidazol-1-ylpropylamino)-2-oxoethyl]-12b-methyl-4-oxo-N,N-di(propan-2-yl)-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizine-1-carboxamide
SMILESCC(C)N(C(=O)[C@H]1C[C@H](CC(=O)NCCCn2ccnc2)C(=O)N2CCc3c([nH]c4cc(CCC(=O)N(C)C)ccc34)[C@]12C)C(C)C
InChIInChI=1S/C36H51N7O4/c1-23(2)43(24(3)4)35(47)29-20-26(21-31(44)38-14-8-16-41-18-15-37-22-41)34(46)42-17-13-28-27-11-9-25(10-12-32(45)40(6)7)19-30(27)39-33(28)36(29,42)5/h9,11,15,18-19,22-24,26,29,39H,8,10,12-14,16-17,20-21H2,1-7H3,(H,38,44)/t26-,29-,36+/m1/s1
InChIKeyVDPKVGXKLTXWEK-HBHMWIPXSA-N
MW645.85 g/mol
LogP3.86
Rot. Bonds12

About (1S,3R,12bS)-10-[3-(dimethylamino)-3-oxopropyl]-3-[2-(3-imidazol-1-ylpropylamino)-2-oxoethyl]-12b-methyl-4-oxo-N,N-di(propan-2-yl)-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizine-1-carboxamide

(1S,3R,12bS)-10-[3-(dimethylamino)-3-oxopropyl]-3-[2-(3-imidazol-1-ylpropylamino)-2-oxoethyl]-12b-methyl-4-oxo-N,N-di(propan-2-yl)-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizine-1-carboxamide (PubChem CID 44601889) has the molecular formula C36H51N7O4 and a molecular weight of 645.85 g/mol. Its IUPAC name is (1S,3R,12bS)-10-[3-(dimethylamino)-3-oxopropyl]-3-[2-(3-imidazol-1-ylpropylamino)-2-oxoethyl]-12b-methyl-4-oxo-N,N-di(propan-2-yl)-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizine-1-carboxamide.

Molecular Properties

Compound Name(1S,3R,12bS)-10-[3-(dimethylamino)-3-oxopropyl]-3-[2-(3-imidazol-1-ylpropylamino)-2-oxoethyl]-12b-methyl-4-oxo-N,N-di(propan-2-yl)-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizine-1-carboxamide
PubChem CID44601889
Molecular FormulaC36H51N7O4
Molecular Weight645.85 g/mol
Exact Mass645.40
IUPAC Name(1S,3R,12bS)-10-[3-(dimethylamino)-3-oxopropyl]-3-[2-(3-imidazol-1-ylpropylamino)-2-oxoethyl]-12b-methyl-4-oxo-N,N-di(propan-2-yl)-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizine-1-carboxamide
SMILESCC(C)N(C(=O)[C@H]1C[C@H](CC(=O)NCCCn2ccnc2)C(=O)N2CCc3c([nH]c4cc(CCC(=O)N(C)C)ccc34)[C@]12C)C(C)C
InChIInChI=1S/C36H51N7O4/c1-23(2)43(24(3)4)35(47)29-20-26(21-31(44)38-14-8-16-41-18-15-37-22-41)34(46)42-17-13-28-27-11-9-25(10-12-32(45)40(6)7)19-30(27)39-33(28)36(29,42)5/h9,11,15,18-19,22-24,26,29,39H,8,10,12-14,16-17,20-21H2,1-7H3,(H,38,44)/t26-,29-,36+/m1/s1
InChIKeyVDPKVGXKLTXWEK-HBHMWIPXSA-N
XLogP3.86
TPSA123.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500645.85
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1S,3R,12bS)-10-[3-(dimethylamino)-3-oxopropyl]-3-[2-(3-imidazol-1-ylpropylamino)-2-oxoethyl]-12b-methyl-4-oxo-N,N-di(propan-2-yl)-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizine-1-carboxamide with MolForge

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Related Compounds

(1S,3R,12bS)-N,N-diethyl-10-(furan-2-yl)-3-[2-(3-imidazol-1-ylpropylamino)-2-oxoethyl]-12b-methyl-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizine-1-carboxamide
CID 44602085
(1S,3R,12bS)-3-[2-(1-adamantylmethylamino)-2-oxoethyl]-10-[3-(dimethylamino)-3-oxopropyl]-N,N-diethyl-12b-methyl-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizine-1-carboxamide
CID 44601869
3-[(1S,3R,12bS)-12b-methyl-3-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-4-oxo-1-(piperidine-1-carbonyl)-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-10-yl]-N,N-dimethylpropanamide
CID 44601897
3-[(1S,3R,12bS)-12b-(2-cyclopentylethyl)-1-(morpholine-4-carbonyl)-4-oxo-3-[2-oxo-2-(2-pyridin-2-ylethylamino)ethyl]-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-10-yl]-N,N-dimethylpropanamide
CID 44601923
2-[(1S,12bS)-12b-(2-cyclopentylethyl)-9-methoxy-1-(morpholine-4-carbonyl)-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-(3-imidazol-1-ylpropyl)acetamide
CID 44601801
2-[(1S,3R,12bS)-10-(furan-2-yl)-12b-methyl-4-oxo-1-(piperidine-1-carbonyl)-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-[3-(dimethylamino)propyl]acetamide
CID 44602105
2-[(1S,3R,12bS)-9-chloro-12b-methyl-4-oxo-1-(piperidine-1-carbonyl)-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-(furan-2-ylmethyl)acetamide
CID 44601640
N-(4-imidazol-1-ylbutyl)-4-pyridin-4-ylbutanamide
CID 175659813
2-[(1S,3R,12bS)-9-chloro-12b-methyl-4-oxo-1-(piperidine-1-carbonyl)-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 44601635
2-[(1S,3R,12bS)-10-(furan-2-yl)-4-oxo-12b-(2-phenylethyl)-1-(piperidine-1-carbonyl)-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-3-yl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide
CID 44602135
3-(3-amino-4-ethoxyphenyl)-N-(3-imidazol-1-ylpropyl)propanamide
CID 94759078
2-[3-imidazol-1-ylpropylcarbamoyl(methyl)amino]acetic acid
CID 43135799

Frequently Asked Questions

What is the IUPAC name of (1S,3R,12bS)-10-[3-(dimethylamino)-3-oxopropyl]-3-[2-(3-imidazol-1-ylpropylamino)-2-oxoethyl]-12b-methyl-4-oxo-N,N-di(propan-2-yl)-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizine-1-carboxamide?
The IUPAC name of (1S,3R,12bS)-10-[3-(dimethylamino)-3-oxopropyl]-3-[2-(3-imidazol-1-ylpropylamino)-2-oxoethyl]-12b-methyl-4-oxo-N,N-di(propan-2-yl)-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizine-1-carboxamide (CID 44601889) is (1S,3R,12bS)-10-[3-(dimethylamino)-3-oxopropyl]-3-[2-(3-imidazol-1-ylpropylamino)-2-oxoethyl]-12b-methyl-4-oxo-N,N-di(propan-2-yl)-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizine-1-carboxamide.
What is the SMILES notation for (1S,3R,12bS)-10-[3-(dimethylamino)-3-oxopropyl]-3-[2-(3-imidazol-1-ylpropylamino)-2-oxoethyl]-12b-methyl-4-oxo-N,N-di(propan-2-yl)-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizine-1-carboxamide?
The canonical SMILES for (1S,3R,12bS)-10-[3-(dimethylamino)-3-oxopropyl]-3-[2-(3-imidazol-1-ylpropylamino)-2-oxoethyl]-12b-methyl-4-oxo-N,N-di(propan-2-yl)-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizine-1-carboxamide is CC(C)N(C(=O)[C@H]1C[C@H](CC(=O)NCCCn2ccnc2)C(=O)N2CCc3c([nH]c4cc(CCC(=O)N(C)C)ccc34)[C@]12C)C(C)C.
What is the InChIKey of (1S,3R,12bS)-10-[3-(dimethylamino)-3-oxopropyl]-3-[2-(3-imidazol-1-ylpropylamino)-2-oxoethyl]-12b-methyl-4-oxo-N,N-di(propan-2-yl)-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizine-1-carboxamide?
The InChIKey is VDPKVGXKLTXWEK-HBHMWIPXSA-N. The full InChI is InChI=1S/C36H51N7O4/c1-23(2)43(24(3)4)35(47)29-20-26(21-31(44)38-14-8-16-41-18-15-37-22-41)34(46)42-17-13-28-27-11-9-25(10-12-32(45)40(6)7)19-30(27)39-33(28)36(29,42)5/h9,11,15,18-19,22-24,26,29,39H,8,10,12-14,16-17,20-21H2,1-7H3,(H,38,44)/t26-,29-,36+/m1/s1.
What are the key properties of (1S,3R,12bS)-10-[3-(dimethylamino)-3-oxopropyl]-3-[2-(3-imidazol-1-ylpropylamino)-2-oxoethyl]-12b-methyl-4-oxo-N,N-di(propan-2-yl)-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizine-1-carboxamide?
(1S,3R,12bS)-10-[3-(dimethylamino)-3-oxopropyl]-3-[2-(3-imidazol-1-ylpropylamino)-2-oxoethyl]-12b-methyl-4-oxo-N,N-di(propan-2-yl)-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizine-1-carboxamide has a molecular weight of 645.85 g/mol, XLogP of 3.86, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,12bS)-10-[3-(dimethylamino)-3-oxopropyl]-3-[2-(3-imidazol-1-ylpropylamino)-2-oxoethyl]-12b-methyl-4-oxo-N,N-di(propan-2-yl)-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizine-1-carboxamide is sourced from PubChem (CID 44601889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).