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

C25H27N3 — CID 122485533

IUPAC(15S,19S)-15-ethyl-17-(6-methyl-2-pyridinyl)-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene
SMILESCC[C@@]12C=C(c3cccc(C)n3)n3c4c(c5ccccc53)CCN(CCC1)[C@H]42
InChIInChI=1S/C25H27N3/c1-3-25-13-7-14-27-15-12-19-18-9-4-5-11-21(18)28(23(19)24(25)27)22(16-25)20-10-6-8-17(2)26-20/h4-6,8-11,16,24H,3,7,12-15H2,1-2H3/t24-,25+/m1/s1
InChIKeyMNKFPPZZZIUOQO-RPBOFIJWSA-N
MW369.51 g/mol
LogP5.34
Rot. Bonds2

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

(15S,19S)-15-ethyl-17-(6-methyl-2-pyridinyl)-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene (PubChem CID 122485533) has the molecular formula C25H27N3 and a molecular weight of 369.51 g/mol. Its IUPAC name is (15S,19S)-15-ethyl-17-(6-methyl-2-pyridinyl)-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene.

Molecular Properties

Compound Name(15S,19S)-15-ethyl-17-(6-methyl-2-pyridinyl)-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene
PubChem CID122485533
Molecular FormulaC25H27N3
Molecular Weight369.51 g/mol
Exact Mass369.22
IUPAC Name(15S,19S)-15-ethyl-17-(6-methyl-2-pyridinyl)-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene
SMILESCC[C@@]12C=C(c3cccc(C)n3)n3c4c(c5ccccc53)CCN(CCC1)[C@H]42
InChIInChI=1S/C25H27N3/c1-3-25-13-7-14-27-15-12-19-18-9-4-5-11-21(18)28(23(19)24(25)27)22(16-25)20-10-6-8-17(2)26-20/h4-6,8-11,16,24H,3,7,12-15H2,1-2H3/t24-,25+/m1/s1
InChIKeyMNKFPPZZZIUOQO-RPBOFIJWSA-N
XLogP5.34
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.51
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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Related Compounds

2-[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaen-17-yl]-4,5-dihydro-1,3-oxazole
CID 145131740
5-ethyl-2-[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaen-17-yl]-4-methyl-1,3-oxazole
CID 122485550
2-[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaen-17-yl]-1,3-oxazole
CID 134169749
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
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
bis(ethyl (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);hydrochloride
CID 135324899
N-[[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaen-17-yl]methyl]-1-phenylmethanamine
CID 162669080
(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene
CID 15559073
(15S,19R)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene
CID 15559074
(E)-3-[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaen-17-yl]prop-2-enoic acid
CID 122485446
(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
[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaen-17-yl]-piperazin-1-ylmethanone
CID 67786627

Frequently Asked Questions

What is the IUPAC name of (15S,19S)-15-ethyl-17-(6-methyl-2-pyridinyl)-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene?
The IUPAC name of (15S,19S)-15-ethyl-17-(6-methyl-2-pyridinyl)-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene (CID 122485533) is (15S,19S)-15-ethyl-17-(6-methyl-2-pyridinyl)-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene.
What is the SMILES notation for (15S,19S)-15-ethyl-17-(6-methyl-2-pyridinyl)-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene?
The canonical SMILES for (15S,19S)-15-ethyl-17-(6-methyl-2-pyridinyl)-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene is CC[C@@]12C=C(c3cccc(C)n3)n3c4c(c5ccccc53)CCN(CCC1)[C@H]42.
What is the InChIKey of (15S,19S)-15-ethyl-17-(6-methyl-2-pyridinyl)-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene?
The InChIKey is MNKFPPZZZIUOQO-RPBOFIJWSA-N. The full InChI is InChI=1S/C25H27N3/c1-3-25-13-7-14-27-15-12-19-18-9-4-5-11-21(18)28(23(19)24(25)27)22(16-25)20-10-6-8-17(2)26-20/h4-6,8-11,16,24H,3,7,12-15H2,1-2H3/t24-,25+/m1/s1.
What are the key properties of (15S,19S)-15-ethyl-17-(6-methyl-2-pyridinyl)-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene?
(15S,19S)-15-ethyl-17-(6-methyl-2-pyridinyl)-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene has a molecular weight of 369.51 g/mol, XLogP of 5.34, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (15S,19S)-15-ethyl-17-(6-methyl-2-pyridinyl)-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene is sourced from PubChem (CID 122485533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).