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

C27H31N3 — CID 162669080

IUPACN-[[(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
SMILESCC[C@@]12C=C(CNCc3ccccc3)n3c4c(c5ccccc53)CCN(CCC1)[C@H]42
InChIInChI=1S/C27H31N3/c1-2-27-14-8-15-29-16-13-23-22-11-6-7-12-24(22)30(25(23)26(27)29)21(17-27)19-28-18-20-9-4-3-5-10-20/h3-7,9-12,17,26,28H,2,8,13-16,18-19H2,1H3/t26-,27+/m1/s1
InChIKeyOQXHWXLECQGZPO-SXOMAYOGSA-N
MW397.57 g/mol
LogP5.38
Rot. Bonds5

About 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

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 (PubChem CID 162669080) has the molecular formula C27H31N3 and a molecular weight of 397.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[[(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
PubChem CID162669080
Molecular FormulaC27H31N3
Molecular Weight397.57 g/mol
Exact Mass397.25
IUPAC NameN-[[(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
SMILESCC[C@@]12C=C(CNCc3ccccc3)n3c4c(c5ccccc53)CCN(CCC1)[C@H]42
InChIInChI=1S/C27H31N3/c1-2-27-14-8-15-29-16-13-23-22-11-6-7-12-24(22)30(25(23)26(27)29)21(17-27)19-28-18-20-9-4-3-5-10-20/h3-7,9-12,17,26,28H,2,8,13-16,18-19H2,1H3/t26-,27+/m1/s1
InChIKeyOQXHWXLECQGZPO-SXOMAYOGSA-N
XLogP5.38
TPSA20.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.57
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 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 with MolForge

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Related Compounds

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
(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
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
(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
(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
(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,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
(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
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
(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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC[C@@]12C=C(CNCc3ccccc3)n3c4c(c5ccccc53)CCN(CCC1)[C@H]42.
What is the InChIKey of 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?
The InChIKey is OQXHWXLECQGZPO-SXOMAYOGSA-N. The full InChI is InChI=1S/C27H31N3/c1-2-27-14-8-15-29-16-13-23-22-11-6-7-12-24(22)30(25(23)26(27)29)21(17-27)19-28-18-20-9-4-3-5-10-20/h3-7,9-12,17,26,28H,2,8,13-16,18-19H2,1H3/t26-,27+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 397.57 g/mol, XLogP of 5.38, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162669080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).