(15S,19S)-N-cyclopentyl-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene-17-carboxamide

C25H31N3O — CID 162659218

IUPAC(15S,19S)-N-cyclopentyl-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene-17-carboxamide
SMILESCC[C@@]12C=C(C(=O)NC3CCCC3)n3c4c(c5ccccc53)CCN(CCC1)[C@H]42
InChIInChI=1S/C25H31N3O/c1-2-25-13-7-14-27-15-12-19-18-10-5-6-11-20(18)28(22(19)23(25)27)21(16-25)24(29)26-17-8-3-4-9-17/h5-6,10-11,16-17,23H,2-4,7-9,12-15H2,1H3,(H,26,29)/t23-,25+/m1/s1
InChIKeyIOAUGUWTMZORTR-NOZRDPDXSA-N
MW389.54 g/mol
LogP4.64
Rot. Bonds3

About (15S,19S)-N-cyclopentyl-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene-17-carboxamide

(15S,19S)-N-cyclopentyl-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene-17-carboxamide (PubChem CID 162659218) has the molecular formula C25H31N3O and a molecular weight of 389.54 g/mol. Its IUPAC name is (15S,19S)-N-cyclopentyl-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene-17-carboxamide.

Molecular Properties

Compound Name(15S,19S)-N-cyclopentyl-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene-17-carboxamide
PubChem CID162659218
Molecular FormulaC25H31N3O
Molecular Weight389.54 g/mol
Exact Mass389.25
IUPAC Name(15S,19S)-N-cyclopentyl-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene-17-carboxamide
SMILESCC[C@@]12C=C(C(=O)NC3CCCC3)n3c4c(c5ccccc53)CCN(CCC1)[C@H]42
InChIInChI=1S/C25H31N3O/c1-2-25-13-7-14-27-15-12-19-18-10-5-6-11-20(18)28(22(19)23(25)27)21(16-25)24(29)26-17-8-3-4-9-17/h5-6,10-11,16-17,23H,2-4,7-9,12-15H2,1H3,(H,26,29)/t23-,25+/m1/s1
InChIKeyIOAUGUWTMZORTR-NOZRDPDXSA-N
XLogP4.64
TPSA37.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.54
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (15S,19S)-N-cyclopentyl-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene-17-carboxamide with MolForge

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Related Compounds

(15S)-N-(cyclopropylmethyl)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene-17-carboxamide
CID 175652078
sodium (15R,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene-17-carboxylate
CID 24777908
(2S)-2-[[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene-17-carbonyl]amino]-3-hydroxypropanoic acid
CID 170376322
(2S)-4-amino-2-[[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene-17-carbonyl]amino]-4-oxobutanoic acid
CID 170376323
2-acetyloxyethyl (15S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene-17-carboxylate
CID 10454140
hexanoate;methyl (15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene-17-carboxylate
CID 86736096
(2S)-2-[[2-[[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene-17-carbonyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 170376360
ethyl 15-propyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene-17-carboxylate
CID 70235592
2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl (2S)-2-[[2-[[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene-17-carbonyl]amino]acetyl]amino]-3-hydroxypropanoate
CID 170376277
15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene-17-carbonitrile
CID 123964098
(3S)-3-[[2-[[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene-17-carbonyl]amino]acetyl]amino]-4-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]-4-oxobutanoic acid
CID 170376278
[3-[2-(2-hydroxyethoxy)ethoxy]-3-oxopropyl] (15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene-17-carboxylate
CID 176586869

Frequently Asked Questions

What is the IUPAC name of (15S,19S)-N-cyclopentyl-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene-17-carboxamide?
The IUPAC name of (15S,19S)-N-cyclopentyl-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene-17-carboxamide (CID 162659218) is (15S,19S)-N-cyclopentyl-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene-17-carboxamide.
What is the SMILES notation for (15S,19S)-N-cyclopentyl-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene-17-carboxamide?
The canonical SMILES for (15S,19S)-N-cyclopentyl-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene-17-carboxamide is CC[C@@]12C=C(C(=O)NC3CCCC3)n3c4c(c5ccccc53)CCN(CCC1)[C@H]42.
What is the InChIKey of (15S,19S)-N-cyclopentyl-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene-17-carboxamide?
The InChIKey is IOAUGUWTMZORTR-NOZRDPDXSA-N. The full InChI is InChI=1S/C25H31N3O/c1-2-25-13-7-14-27-15-12-19-18-10-5-6-11-20(18)28(22(19)23(25)27)21(16-25)24(29)26-17-8-3-4-9-17/h5-6,10-11,16-17,23H,2-4,7-9,12-15H2,1H3,(H,26,29)/t23-,25+/m1/s1.
What are the key properties of (15S,19S)-N-cyclopentyl-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene-17-carboxamide?
(15S,19S)-N-cyclopentyl-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene-17-carboxamide has a molecular weight of 389.54 g/mol, XLogP of 4.64, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (15S,19S)-N-cyclopentyl-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene-17-carboxamide is sourced from PubChem (CID 162659218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).