(2-cyclopentyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-8-yl)-(4-methylpiperidin-1-yl)methanone;ethyl 5-[[2-cyclopentyl-8-(4-methylpiperidine-1-carbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]methyl]furan-2-carboxylate

C54H70N6O5 — CID 158145765

IUPAC(2-cyclopentyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-8-yl)-(4-methylpiperidin-1-yl)methanone;ethyl 5-[[2-cyclopentyl-8-(4-methylpiperidine-1-carbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]methyl]furan-2-carboxylate
SMILESCC1CCN(C(=O)c2ccc3[nH]c4c(c3c2)CN(C2CCCC2)CC4)CC1.CCOC(=O)c1ccc(Cn2c3c(c4cc(C(=O)N5CCC(C)CC5)ccc42)CN(C2CCCC2)CC3)o1
InChIInChI=1S/C31H39N3O4.C23H31N3O/c1-3-37-31(36)29-11-9-24(38-29)19-34-27-10-8-22(30(35)32-15-12-21(2)13-16-32)18-25(27)26-20-33(17-14-28(26)34)23-6-4-5-7-23;1-16-8-11-25(12-9-16)23(27)17-6-7-21-19(14-17)20-15-26(13-10-22(20)24-21)18-4-2-3-5-18/h8-11,18,21,23H,3-7,12-17,19-20H2,1-2H3;6-7,14,16,18,24H,2-5,8-13,15H2,1H3
InChIKeyFUMNKZGFGQFGJO-UHFFFAOYSA-N
MW883.19 g/mol
LogP9.97
Rot. Bonds8

About (2-cyclopentyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-8-yl)-(4-methylpiperidin-1-yl)methanone;ethyl 5-[[2-cyclopentyl-8-(4-methylpiperidine-1-carbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]methyl]furan-2-carboxylate

(2-cyclopentyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-8-yl)-(4-methylpiperidin-1-yl)methanone;ethyl 5-[[2-cyclopentyl-8-(4-methylpiperidine-1-carbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]methyl]furan-2-carboxylate (PubChem CID 158145765) has the molecular formula C54H70N6O5 and a molecular weight of 883.19 g/mol. Its IUPAC name is (2-cyclopentyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-8-yl)-(4-methylpiperidin-1-yl)methanone;ethyl 5-[[2-cyclopentyl-8-(4-methylpiperidine-1-carbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]methyl]furan-2-carboxylate.

Molecular Properties

Compound Name(2-cyclopentyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-8-yl)-(4-methylpiperidin-1-yl)methanone;ethyl 5-[[2-cyclopentyl-8-(4-methylpiperidine-1-carbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]methyl]furan-2-carboxylate
PubChem CID158145765
Molecular FormulaC54H70N6O5
Molecular Weight883.19 g/mol
Exact Mass882.54
IUPAC Name(2-cyclopentyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-8-yl)-(4-methylpiperidin-1-yl)methanone;ethyl 5-[[2-cyclopentyl-8-(4-methylpiperidine-1-carbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]methyl]furan-2-carboxylate
SMILESCC1CCN(C(=O)c2ccc3[nH]c4c(c3c2)CN(C2CCCC2)CC4)CC1.CCOC(=O)c1ccc(Cn2c3c(c4cc(C(=O)N5CCC(C)CC5)ccc42)CN(C2CCCC2)CC3)o1
InChIInChI=1S/C31H39N3O4.C23H31N3O/c1-3-37-31(36)29-11-9-24(38-29)19-34-27-10-8-22(30(35)32-15-12-21(2)13-16-32)18-25(27)26-20-33(17-14-28(26)34)23-6-4-5-7-23;1-16-8-11-25(12-9-16)23(27)17-6-7-21-19(14-17)20-15-26(13-10-22(20)24-21)18-4-2-3-5-18/h8-11,18,21,23H,3-7,12-17,19-20H2,1-2H3;6-7,14,16,18,24H,2-5,8-13,15H2,1H3
InChIKeyFUMNKZGFGQFGJO-UHFFFAOYSA-N
XLogP9.97
TPSA107.26 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500883.19
LogP ≤ 59.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-cyclopentyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-8-yl)-(4-methylpiperidin-1-yl)methanone;ethyl 5-[[2-cyclopentyl-8-(4-methylpiperidine-1-carbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]methyl]furan-2-carboxylate?
The IUPAC name of (2-cyclopentyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-8-yl)-(4-methylpiperidin-1-yl)methanone;ethyl 5-[[2-cyclopentyl-8-(4-methylpiperidine-1-carbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]methyl]furan-2-carboxylate (CID 158145765) is (2-cyclopentyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-8-yl)-(4-methylpiperidin-1-yl)methanone;ethyl 5-[[2-cyclopentyl-8-(4-methylpiperidine-1-carbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]methyl]furan-2-carboxylate.
What is the SMILES notation for (2-cyclopentyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-8-yl)-(4-methylpiperidin-1-yl)methanone;ethyl 5-[[2-cyclopentyl-8-(4-methylpiperidine-1-carbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]methyl]furan-2-carboxylate?
The canonical SMILES for (2-cyclopentyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-8-yl)-(4-methylpiperidin-1-yl)methanone;ethyl 5-[[2-cyclopentyl-8-(4-methylpiperidine-1-carbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]methyl]furan-2-carboxylate is CC1CCN(C(=O)c2ccc3[nH]c4c(c3c2)CN(C2CCCC2)CC4)CC1.CCOC(=O)c1ccc(Cn2c3c(c4cc(C(=O)N5CCC(C)CC5)ccc42)CN(C2CCCC2)CC3)o1.
What is the InChIKey of (2-cyclopentyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-8-yl)-(4-methylpiperidin-1-yl)methanone;ethyl 5-[[2-cyclopentyl-8-(4-methylpiperidine-1-carbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]methyl]furan-2-carboxylate?
The InChIKey is FUMNKZGFGQFGJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N3O4.C23H31N3O/c1-3-37-31(36)29-11-9-24(38-29)19-34-27-10-8-22(30(35)32-15-12-21(2)13-16-32)18-25(27)26-20-33(17-14-28(26)34)23-6-4-5-7-23;1-16-8-11-25(12-9-16)23(27)17-6-7-21-19(14-17)20-15-26(13-10-22(20)24-21)18-4-2-3-5-18/h8-11,18,21,23H,3-7,12-17,19-20H2,1-2H3;6-7,14,16,18,24H,2-5,8-13,15H2,1H3.
What are the key properties of (2-cyclopentyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-8-yl)-(4-methylpiperidin-1-yl)methanone;ethyl 5-[[2-cyclopentyl-8-(4-methylpiperidine-1-carbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]methyl]furan-2-carboxylate?
(2-cyclopentyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-8-yl)-(4-methylpiperidin-1-yl)methanone;ethyl 5-[[2-cyclopentyl-8-(4-methylpiperidine-1-carbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]methyl]furan-2-carboxylate has a molecular weight of 883.19 g/mol, XLogP of 9.97, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2-cyclopentyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-8-yl)-(4-methylpiperidin-1-yl)methanone;ethyl 5-[[2-cyclopentyl-8-(4-methylpiperidine-1-carbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]methyl]furan-2-carboxylate is sourced from PubChem (CID 158145765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).