6-(3-methylcyclopentyl)-11-propan-2-yl-3,6,9,12,20,21-hexazatetracyclo[11.7.1.03,8.014,19]henicosa-1(20),13(21),14,16,18-pentaen-10-one

C24H34N6O — CID 78040276

IUPAC6-(3-methylcyclopentyl)-11-propan-2-yl-3,6,9,12,20,21-hexazatetracyclo[11.7.1.03,8.014,19]henicosa-1(20),13(21),14,16,18-pentaen-10-one
SMILESCC1CCC(N2CCN3Cc4nc(c5ccccc5n4)NC(C(C)C)C(=O)NC3C2)C1
InChIInChI=1S/C24H34N6O/c1-15(2)22-24(31)27-21-14-29(17-9-8-16(3)12-17)10-11-30(21)13-20-25-19-7-5-4-6-18(19)23(26-20)28-22/h4-7,15-17,21-22H,8-14H2,1-3H3,(H,27,31)(H,25,26,28)
InChIKeyLEKIXWQJYYJQSY-UHFFFAOYSA-N
MW422.58 g/mol
LogP2.83
Rot. Bonds2

About 6-(3-methylcyclopentyl)-11-propan-2-yl-3,6,9,12,20,21-hexazatetracyclo[11.7.1.03,8.014,19]henicosa-1(20),13(21),14,16,18-pentaen-10-one

6-(3-methylcyclopentyl)-11-propan-2-yl-3,6,9,12,20,21-hexazatetracyclo[11.7.1.03,8.014,19]henicosa-1(20),13(21),14,16,18-pentaen-10-one (PubChem CID 78040276) has the molecular formula C24H34N6O and a molecular weight of 422.58 g/mol. Its IUPAC name is 6-(3-methylcyclopentyl)-11-propan-2-yl-3,6,9,12,20,21-hexazatetracyclo[11.7.1.03,8.014,19]henicosa-1(20),13(21),14,16,18-pentaen-10-one.

Molecular Properties

Compound Name6-(3-methylcyclopentyl)-11-propan-2-yl-3,6,9,12,20,21-hexazatetracyclo[11.7.1.03,8.014,19]henicosa-1(20),13(21),14,16,18-pentaen-10-one
PubChem CID78040276
Molecular FormulaC24H34N6O
Molecular Weight422.58 g/mol
Exact Mass422.28
IUPAC Name6-(3-methylcyclopentyl)-11-propan-2-yl-3,6,9,12,20,21-hexazatetracyclo[11.7.1.03,8.014,19]henicosa-1(20),13(21),14,16,18-pentaen-10-one
SMILESCC1CCC(N2CCN3Cc4nc(c5ccccc5n4)NC(C(C)C)C(=O)NC3C2)C1
InChIInChI=1S/C24H34N6O/c1-15(2)22-24(31)27-21-14-29(17-9-8-16(3)12-17)10-11-30(21)13-20-25-19-7-5-4-6-18(19)23(26-20)28-22/h4-7,15-17,21-22H,8-14H2,1-3H3,(H,27,31)(H,25,26,28)
InChIKeyLEKIXWQJYYJQSY-UHFFFAOYSA-N
XLogP2.83
TPSA73.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.58
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 6-(3-methylcyclopentyl)-11-propan-2-yl-3,6,9,12,20,21-hexazatetracyclo[11.7.1.03,8.014,19]henicosa-1(20),13(21),14,16,18-pentaen-10-one with MolForge

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Related Compounds

(11S)-6-(2,3-dihydro-1H-inden-2-yl)-11-propan-2-yl-3,6,9,12,20,21-hexazatetracyclo[11.7.1.03,8.014,19]henicosa-1(20),13(21),14,16,18-pentaen-10-one
CID 143397649
(11S)-6-(1-acetylpiperidin-4-yl)-11-propan-2-yl-3,6,9,12,20,21-hexazatetracyclo[11.7.1.03,8.014,19]henicosa-1(20),13(21),14,16,18-pentaen-10-one
CID 143397591
4-[(11S)-10-oxo-11-propan-2-yl-3,6,9,12,20,21-hexazatetracyclo[11.7.1.03,8.014,19]henicosa-1(20),13(21),14,16,18-pentaen-6-yl]-1-phenylcyclohexane-1-carbonitrile
CID 71221691
(11S)-6-(2-phenylethyl)-11-propan-2-yl-3,6,9,12,20,21-hexazatetracyclo[11.7.1.03,8.014,19]henicosa-1(20),13(21),14,16,18-pentaen-10-one
CID 143397748
(11S)-6-[(4-bromophenyl)methyl]-11-propan-2-yl-3,6,9,12,20,21-hexazatetracyclo[11.7.1.03,8.014,19]henicosa-1(20),13(21),14,16,18-pentaen-10-one
CID 143397120
(11S)-11-propan-2-yl-6-[[2-(trifluoromethyl)phenyl]methyl]-3,6,9,12,20,21-hexazatetracyclo[11.7.1.03,8.014,19]henicosa-1(20),13(21),14,16,18-pentaen-10-one
CID 143397526
(12S)-6-(4-tert-butylcyclohexyl)-12-propan-2-yl-3,6,10,13,21,22-hexazatetracyclo[12.7.1.03,8.015,20]docosa-1(21),14(22),15,17,19-pentaen-11-one
CID 143397577
(11S)-6-(9H-fluoren-2-ylmethyl)-11-propan-2-yl-3,6,9,12,20,21-hexazatetracyclo[11.7.1.03,8.014,19]henicosa-1(20),13(21),14,16,18-pentaen-10-one
CID 143397233
(12S)-12-propan-2-yl-3,6,10,13,21,22-hexazatetracyclo[12.7.1.03,8.015,20]docosa-1(21),14(22),15,17,19-pentaen-11-one
CID 143397876
4-[(12S)-11-oxo-12-propan-2-yl-3,6,10,13,21,22-hexazatetracyclo[12.7.1.03,8.015,20]docosa-1(21),14(22),15,17,19-pentaen-6-yl]-1-phenylcyclohexane-1-carbonitrile
CID 143397767
(12S)-6-(2-phenylsulfanylacetyl)-12-propan-2-yl-3,6,10,13,21,22-hexazatetracyclo[12.7.1.03,8.015,20]docosa-1(21),14(22),15,17,19-pentaen-11-one
CID 143397691
(16S)-16-propan-2-yl-1,4,7,15,18,28-hexazahexacyclo[16.7.2.16,14.04,27.08,13.019,24]octacosa-6,8,10,12,14(28),19,21,23-octaen-17-one
CID 143397069

Frequently Asked Questions

What is the IUPAC name of 6-(3-methylcyclopentyl)-11-propan-2-yl-3,6,9,12,20,21-hexazatetracyclo[11.7.1.03,8.014,19]henicosa-1(20),13(21),14,16,18-pentaen-10-one?
The IUPAC name of 6-(3-methylcyclopentyl)-11-propan-2-yl-3,6,9,12,20,21-hexazatetracyclo[11.7.1.03,8.014,19]henicosa-1(20),13(21),14,16,18-pentaen-10-one (CID 78040276) is 6-(3-methylcyclopentyl)-11-propan-2-yl-3,6,9,12,20,21-hexazatetracyclo[11.7.1.03,8.014,19]henicosa-1(20),13(21),14,16,18-pentaen-10-one.
What is the SMILES notation for 6-(3-methylcyclopentyl)-11-propan-2-yl-3,6,9,12,20,21-hexazatetracyclo[11.7.1.03,8.014,19]henicosa-1(20),13(21),14,16,18-pentaen-10-one?
The canonical SMILES for 6-(3-methylcyclopentyl)-11-propan-2-yl-3,6,9,12,20,21-hexazatetracyclo[11.7.1.03,8.014,19]henicosa-1(20),13(21),14,16,18-pentaen-10-one is CC1CCC(N2CCN3Cc4nc(c5ccccc5n4)NC(C(C)C)C(=O)NC3C2)C1.
What is the InChIKey of 6-(3-methylcyclopentyl)-11-propan-2-yl-3,6,9,12,20,21-hexazatetracyclo[11.7.1.03,8.014,19]henicosa-1(20),13(21),14,16,18-pentaen-10-one?
The InChIKey is LEKIXWQJYYJQSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N6O/c1-15(2)22-24(31)27-21-14-29(17-9-8-16(3)12-17)10-11-30(21)13-20-25-19-7-5-4-6-18(19)23(26-20)28-22/h4-7,15-17,21-22H,8-14H2,1-3H3,(H,27,31)(H,25,26,28).
What are the key properties of 6-(3-methylcyclopentyl)-11-propan-2-yl-3,6,9,12,20,21-hexazatetracyclo[11.7.1.03,8.014,19]henicosa-1(20),13(21),14,16,18-pentaen-10-one?
6-(3-methylcyclopentyl)-11-propan-2-yl-3,6,9,12,20,21-hexazatetracyclo[11.7.1.03,8.014,19]henicosa-1(20),13(21),14,16,18-pentaen-10-one has a molecular weight of 422.58 g/mol, XLogP of 2.83, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-methylcyclopentyl)-11-propan-2-yl-3,6,9,12,20,21-hexazatetracyclo[11.7.1.03,8.014,19]henicosa-1(20),13(21),14,16,18-pentaen-10-one is sourced from PubChem (CID 78040276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).