(18S)-24-methyl-5,7,14,20,24,32-hexazapentacyclo[24.2.2.12,6.18,12.014,18]dotriaconta-1(29),2(32),3,5,8,10,12(31),26(30),27-nonaen-19-one

C27H32N6O — CID 70804620

IUPAC(18S)-24-methyl-5,7,14,20,24,32-hexazapentacyclo[24.2.2.12,6.18,12.014,18]dotriaconta-1(29),2(32),3,5,8,10,12(31),26(30),27-nonaen-19-one
SMILESCN1CCCNC(=O)[C@@H]2CCCN2Cc2cccc(c2)Nc2nccc(n2)-c2ccc(cc2)C1
InChIInChI=1S/C27H32N6O/c1-32-15-4-13-28-26(34)25-7-3-16-33(25)19-21-5-2-6-23(17-21)30-27-29-14-12-24(31-27)22-10-8-20(18-32)9-11-22/h2,5-6,8-12,14,17,25H,3-4,7,13,15-16,18-19H2,1H3,(H,28,34)(H,29,30,31)/t25-/m0/s1
InChIKeyGVKYAIGTMHMANW-VWLOTQADSA-N
MW456.59 g/mol
LogP3.80
Rot. Bonds

About (18S)-24-methyl-5,7,14,20,24,32-hexazapentacyclo[24.2.2.12,6.18,12.014,18]dotriaconta-1(29),2(32),3,5,8,10,12(31),26(30),27-nonaen-19-one

(18S)-24-methyl-5,7,14,20,24,32-hexazapentacyclo[24.2.2.12,6.18,12.014,18]dotriaconta-1(29),2(32),3,5,8,10,12(31),26(30),27-nonaen-19-one (PubChem CID 70804620) has the molecular formula C27H32N6O and a molecular weight of 456.59 g/mol. Its IUPAC name is (18S)-24-methyl-5,7,14,20,24,32-hexazapentacyclo[24.2.2.12,6.18,12.014,18]dotriaconta-1(29),2(32),3,5,8,10,12(31),26(30),27-nonaen-19-one.

Molecular Properties

Compound Name(18S)-24-methyl-5,7,14,20,24,32-hexazapentacyclo[24.2.2.12,6.18,12.014,18]dotriaconta-1(29),2(32),3,5,8,10,12(31),26(30),27-nonaen-19-one
PubChem CID70804620
Molecular FormulaC27H32N6O
Molecular Weight456.59 g/mol
Exact Mass456.26
IUPAC Name(18S)-24-methyl-5,7,14,20,24,32-hexazapentacyclo[24.2.2.12,6.18,12.014,18]dotriaconta-1(29),2(32),3,5,8,10,12(31),26(30),27-nonaen-19-one
SMILESCN1CCCNC(=O)[C@@H]2CCCN2Cc2cccc(c2)Nc2nccc(n2)-c2ccc(cc2)C1
InChIInChI=1S/C27H32N6O/c1-32-15-4-13-28-26(34)25-7-3-16-33(25)19-21-5-2-6-23(17-21)30-27-29-14-12-24(31-27)22-10-8-20(18-32)9-11-22/h2,5-6,8-12,14,17,25H,3-4,7,13,15-16,18-19H2,1H3,(H,28,34)(H,29,30,31)/t25-/m0/s1
InChIKeyGVKYAIGTMHMANW-VWLOTQADSA-N
XLogP3.80
TPSA73.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.59
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (18S)-24-methyl-5,7,14,20,24,32-hexazapentacyclo[24.2.2.12,6.18,12.014,18]dotriaconta-1(29),2(32),3,5,8,10,12(31),26(30),27-nonaen-19-one with MolForge

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Related Compounds

(18S)-9-chloro-5,7,14,20,28-pentazapentacyclo[20.3.1.12,6.18,12.014,18]octacosa-1(25),2(28),3,5,8,10,12(27),22(26),23-nonaen-19-one
CID 70804628
20,24-dimethyl-5,7,14,17,20,24,26,33-octazapentacyclo[23.2.2.214,17.12,6.18,12]tritriaconta-1(27),2(33),3,5,8,10,12(32),25,28-nonaene
CID 123266067
24-ethyl-2,4,6,8,15,21,24-heptazapentacyclo[24.3.1.13,7.19,13.015,19]dotriaconta-1(29),3(32),4,6,9,11,13(31),26(30),27-nonaen-20-one;methane
CID 159103116
16-methyl-5,7,14,17,20,24,26,33-octazapentacyclo[23.2.2.214,17.12,6.18,12]tritriaconta-1(27),2(33),3,5,8,10,12(32),25,28-nonaen-19-one
CID 118427717
3,5,7,15,21,26,31-heptazapentacyclo[23.3.1.12,6.18,12.017,21]hentriaconta-1(29),2(31),3,5,8,10,12(30),25,27-nonaen-16-one
CID 59475700
(15S)-15-(hydroxymethyl)-20-methyl-10-(propan-2-ylamino)-5,7,14,17,20,28-hexazatetracyclo[20.2.2.12,6.18,12]octacosa-1(25),2(28),3,5,8,10,12(27),22(26),23-nonaen-16-one
CID 70804640
5,7,14,17,20,27,29,36-octazahexacyclo[26.2.2.214,17.12,6.18,12.023,27]hexatriaconta-1(30),2(36),3,5,8,10,12(35),28,31-nonaene
CID 134238353
(16E)-14-methyl-5,7,14,20,29-pentazapentacyclo[18.5.2.12,6.18,12.023,27]nonacosa-1(26),2(29),3,5,8,10,12(28),16,21,23(27),24-undecaene
CID 24899557
methyl 20,24-dimethyl-19-oxo-5,7,14,17,24,26,33-heptazapentacyclo[23.2.2.214,17.12,6.18,12]tritriaconta-1(27),2(33),3,5,8,10,12(32),25,28-nonaene-15-carboxylate
CID 135208276
(18R)-23-methyl-10-morpholin-4-yl-5,14,23,31-tetrazapentacyclo[23.2.2.12,6.18,12.014,18]hentriaconta-1(28),2(31),3,5,8(30),9,11,25(29),26-nonaen-19-one
CID 58102573
20,24-dimethyl-5,7,14,17,20,24,26,29,33-nonazapentacyclo[23.2.2.214,17.12,6.18,12]tritriaconta-1(27),2(33),3,5,8,10,12(32),25,28-nonaen-19-one;ethane;molecular hydrogen
CID 144936738
(16Z)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaene;hydrochloride
CID 165412292

Frequently Asked Questions

What is the IUPAC name of (18S)-24-methyl-5,7,14,20,24,32-hexazapentacyclo[24.2.2.12,6.18,12.014,18]dotriaconta-1(29),2(32),3,5,8,10,12(31),26(30),27-nonaen-19-one?
The IUPAC name of (18S)-24-methyl-5,7,14,20,24,32-hexazapentacyclo[24.2.2.12,6.18,12.014,18]dotriaconta-1(29),2(32),3,5,8,10,12(31),26(30),27-nonaen-19-one (CID 70804620) is (18S)-24-methyl-5,7,14,20,24,32-hexazapentacyclo[24.2.2.12,6.18,12.014,18]dotriaconta-1(29),2(32),3,5,8,10,12(31),26(30),27-nonaen-19-one.
What is the SMILES notation for (18S)-24-methyl-5,7,14,20,24,32-hexazapentacyclo[24.2.2.12,6.18,12.014,18]dotriaconta-1(29),2(32),3,5,8,10,12(31),26(30),27-nonaen-19-one?
The canonical SMILES for (18S)-24-methyl-5,7,14,20,24,32-hexazapentacyclo[24.2.2.12,6.18,12.014,18]dotriaconta-1(29),2(32),3,5,8,10,12(31),26(30),27-nonaen-19-one is CN1CCCNC(=O)[C@@H]2CCCN2Cc2cccc(c2)Nc2nccc(n2)-c2ccc(cc2)C1.
What is the InChIKey of (18S)-24-methyl-5,7,14,20,24,32-hexazapentacyclo[24.2.2.12,6.18,12.014,18]dotriaconta-1(29),2(32),3,5,8,10,12(31),26(30),27-nonaen-19-one?
The InChIKey is GVKYAIGTMHMANW-VWLOTQADSA-N. The full InChI is InChI=1S/C27H32N6O/c1-32-15-4-13-28-26(34)25-7-3-16-33(25)19-21-5-2-6-23(17-21)30-27-29-14-12-24(31-27)22-10-8-20(18-32)9-11-22/h2,5-6,8-12,14,17,25H,3-4,7,13,15-16,18-19H2,1H3,(H,28,34)(H,29,30,31)/t25-/m0/s1.
What are the key properties of (18S)-24-methyl-5,7,14,20,24,32-hexazapentacyclo[24.2.2.12,6.18,12.014,18]dotriaconta-1(29),2(32),3,5,8,10,12(31),26(30),27-nonaen-19-one?
(18S)-24-methyl-5,7,14,20,24,32-hexazapentacyclo[24.2.2.12,6.18,12.014,18]dotriaconta-1(29),2(32),3,5,8,10,12(31),26(30),27-nonaen-19-one has a molecular weight of 456.59 g/mol, XLogP of 3.80, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (18S)-24-methyl-5,7,14,20,24,32-hexazapentacyclo[24.2.2.12,6.18,12.014,18]dotriaconta-1(29),2(32),3,5,8,10,12(31),26(30),27-nonaen-19-one is sourced from PubChem (CID 70804620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).