benzyl 4-[[1-[2-(dimethylamino)ethylcarbamoyl]-5,6-dimethylpyrido[4,3-b]carbazol-9-yl]oxycarbonylamino]butanoate

C34H37N5O5 — CID 10531549

IUPACbenzyl 4-[[1-[2-(dimethylamino)ethylcarbamoyl]-5,6-dimethylpyrido[4,3-b]carbazol-9-yl]oxycarbonylamino]butanoate
SMILESCc1c2ccnc(C(=O)NCCN(C)C)c2cc2c3cc(OC(=O)NCCCC(=O)OCc4ccccc4)ccc3n(C)c12
InChIInChI=1S/C34H37N5O5/c1-22-25-14-16-35-31(33(41)36-17-18-38(2)3)27(25)20-28-26-19-24(12-13-29(26)39(4)32(22)28)44-34(42)37-15-8-11-30(40)43-21-23-9-6-5-7-10-23/h5-7,9-10,12-14,16,19-20H,8,11,15,17-18,21H2,1-4H3,(H,36,41)(H,37,42)
InChIKeyVEJAUMJFXDPWFN-UHFFFAOYSA-N
MW595.70 g/mol
LogP5.09
Rot. Bonds11

About benzyl 4-[[1-[2-(dimethylamino)ethylcarbamoyl]-5,6-dimethylpyrido[4,3-b]carbazol-9-yl]oxycarbonylamino]butanoate

benzyl 4-[[1-[2-(dimethylamino)ethylcarbamoyl]-5,6-dimethylpyrido[4,3-b]carbazol-9-yl]oxycarbonylamino]butanoate (PubChem CID 10531549) has the molecular formula C34H37N5O5 and a molecular weight of 595.70 g/mol. Its IUPAC name is benzyl 4-[[1-[2-(dimethylamino)ethylcarbamoyl]-5,6-dimethylpyrido[4,3-b]carbazol-9-yl]oxycarbonylamino]butanoate.

Molecular Properties

Compound Namebenzyl 4-[[1-[2-(dimethylamino)ethylcarbamoyl]-5,6-dimethylpyrido[4,3-b]carbazol-9-yl]oxycarbonylamino]butanoate
PubChem CID10531549
Molecular FormulaC34H37N5O5
Molecular Weight595.70 g/mol
Exact Mass595.28
IUPAC Namebenzyl 4-[[1-[2-(dimethylamino)ethylcarbamoyl]-5,6-dimethylpyrido[4,3-b]carbazol-9-yl]oxycarbonylamino]butanoate
SMILESCc1c2ccnc(C(=O)NCCN(C)C)c2cc2c3cc(OC(=O)NCCCC(=O)OCc4ccccc4)ccc3n(C)c12
InChIInChI=1S/C34H37N5O5/c1-22-25-14-16-35-31(33(41)36-17-18-38(2)3)27(25)20-28-26-19-24(12-13-29(26)39(4)32(22)28)44-34(42)37-15-8-11-30(40)43-21-23-9-6-5-7-10-23/h5-7,9-10,12-14,16,19-20H,8,11,15,17-18,21H2,1-4H3,(H,36,41)(H,37,42)
InChIKeyVEJAUMJFXDPWFN-UHFFFAOYSA-N
XLogP5.09
TPSA114.79 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.70
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze benzyl 4-[[1-[2-(dimethylamino)ethylcarbamoyl]-5,6-dimethylpyrido[4,3-b]carbazol-9-yl]oxycarbonylamino]butanoate with MolForge

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Related Compounds

9-Methoxy-2-methylellipticinium acetate
CID 362973
S-16020
CID 177330
YL48YW74QQ
CID 13074411
N-[2-(dimethylamino)ethyl]-9-hydroxy-5,6,10-trimethylpyrido[4,3-b]carbazole-1-carboxamide
CID 9908441
(6S)-6-benzyl-1-(1H-indol-6-ylmethyl)-4-(5-methoxy-1H-indole-2-carbonyl)piperazin-2-one
CID 122600573
5-[1-[2-(Dimethylamino)ethylcarbamoyl]-5,6-dimethylpyrido[4,3-b]carbazol-9-yl]oxy-5-oxopentanoic acid
CID 3038508
1-[(2-Dimethylaminoethyl)aminocarbonyl]-5,6-dimethyl-9-(5-carboxypentanoyloxy)-6H-pyrido[4,3-b]carbazole
CID 9827468
N-[2-(dimethylamino)ethyl]-9-methoxy-5-methyl-6H-pyrido[4,3-b]carbazole-1-carboxamide
CID 9999601
N-[2-(dimethylamino)ethyl]-6-ethyl-9-hydroxy-5-methylpyrido[4,3-b]carbazole-1-carboxamide
CID 10023296
N-(2-(Dimethylamino)ethyl)-9-hydroxy-5-methyl-6H-pyrido(4,3-b)carbazole-1-carboxamide
CID 10044194
N-[3-(dimethylamino)propyl]-9-hydroxy-5-methyl-6H-pyrido[4,3-b]carbazole-1-carboxamide
CID 10045078
N-[3-(dimethylamino)propyl]-9-hydroxy-5,6-dimethylpyrido[4,3-b]carbazole-1-carboxamide
CID 10249816

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[[1-[2-(dimethylamino)ethylcarbamoyl]-5,6-dimethylpyrido[4,3-b]carbazol-9-yl]oxycarbonylamino]butanoate?
The IUPAC name of benzyl 4-[[1-[2-(dimethylamino)ethylcarbamoyl]-5,6-dimethylpyrido[4,3-b]carbazol-9-yl]oxycarbonylamino]butanoate (CID 10531549) is benzyl 4-[[1-[2-(dimethylamino)ethylcarbamoyl]-5,6-dimethylpyrido[4,3-b]carbazol-9-yl]oxycarbonylamino]butanoate.
What is the SMILES notation for benzyl 4-[[1-[2-(dimethylamino)ethylcarbamoyl]-5,6-dimethylpyrido[4,3-b]carbazol-9-yl]oxycarbonylamino]butanoate?
The canonical SMILES for benzyl 4-[[1-[2-(dimethylamino)ethylcarbamoyl]-5,6-dimethylpyrido[4,3-b]carbazol-9-yl]oxycarbonylamino]butanoate is Cc1c2ccnc(C(=O)NCCN(C)C)c2cc2c3cc(OC(=O)NCCCC(=O)OCc4ccccc4)ccc3n(C)c12.
What is the InChIKey of benzyl 4-[[1-[2-(dimethylamino)ethylcarbamoyl]-5,6-dimethylpyrido[4,3-b]carbazol-9-yl]oxycarbonylamino]butanoate?
The InChIKey is VEJAUMJFXDPWFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37N5O5/c1-22-25-14-16-35-31(33(41)36-17-18-38(2)3)27(25)20-28-26-19-24(12-13-29(26)39(4)32(22)28)44-34(42)37-15-8-11-30(40)43-21-23-9-6-5-7-10-23/h5-7,9-10,12-14,16,19-20H,8,11,15,17-18,21H2,1-4H3,(H,36,41)(H,37,42).
What are the key properties of benzyl 4-[[1-[2-(dimethylamino)ethylcarbamoyl]-5,6-dimethylpyrido[4,3-b]carbazol-9-yl]oxycarbonylamino]butanoate?
benzyl 4-[[1-[2-(dimethylamino)ethylcarbamoyl]-5,6-dimethylpyrido[4,3-b]carbazol-9-yl]oxycarbonylamino]butanoate has a molecular weight of 595.70 g/mol, XLogP of 5.09, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[[1-[2-(dimethylamino)ethylcarbamoyl]-5,6-dimethylpyrido[4,3-b]carbazol-9-yl]oxycarbonylamino]butanoate is sourced from PubChem (CID 10531549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).