(11R)-12-(cyclopropylmethyl)-N-[2-(ethylamino)-2-oxoethyl]-10-hydroxy-18-methoxy-5-oxo-4,12-diazahexacyclo[12.6.1.01,10.03,8.011,14.015,20]henicosa-3(8),6,15(20),16,18-pentaene-6-carboxamide

C29H34N4O5 — CID 163817946

IUPAC(11R)-12-(cyclopropylmethyl)-N-[2-(ethylamino)-2-oxoethyl]-10-hydroxy-18-methoxy-5-oxo-4,12-diazahexacyclo[12.6.1.01,10.03,8.011,14.015,20]henicosa-3(8),6,15(20),16,18-pentaene-6-carboxamide
SMILESCCNC(=O)CNC(=O)c1cc2c([nH]c1=O)CC13CC4(CN(CC5CC5)[C@H]4C1(O)C2)c1ccc(OC)cc13
InChIInChI=1S/C29H34N4O5/c1-3-30-23(34)12-31-24(35)19-8-17-10-29(37)26-27(15-33(26)13-16-4-5-16)14-28(29,11-22(17)32-25(19)36)21-9-18(38-2)6-7-20(21)27/h6-9,16,26,37H,3-5,10-15H2,1-2H3,(H,30,34)(H,31,35)(H,32,36)/t26-,27?,28?,29?/m1/s1
InChIKeyNSXUPZDEWQUZEQ-QMEHICNMSA-N
MW518.61 g/mol
LogP0.77
Rot. Bonds7

About (11R)-12-(cyclopropylmethyl)-N-[2-(ethylamino)-2-oxoethyl]-10-hydroxy-18-methoxy-5-oxo-4,12-diazahexacyclo[12.6.1.01,10.03,8.011,14.015,20]henicosa-3(8),6,15(20),16,18-pentaene-6-carboxamide

(11R)-12-(cyclopropylmethyl)-N-[2-(ethylamino)-2-oxoethyl]-10-hydroxy-18-methoxy-5-oxo-4,12-diazahexacyclo[12.6.1.01,10.03,8.011,14.015,20]henicosa-3(8),6,15(20),16,18-pentaene-6-carboxamide (PubChem CID 163817946) has the molecular formula C29H34N4O5 and a molecular weight of 518.61 g/mol. Its IUPAC name is (11R)-12-(cyclopropylmethyl)-N-[2-(ethylamino)-2-oxoethyl]-10-hydroxy-18-methoxy-5-oxo-4,12-diazahexacyclo[12.6.1.01,10.03,8.011,14.015,20]henicosa-3(8),6,15(20),16,18-pentaene-6-carboxamide.

Molecular Properties

Compound Name(11R)-12-(cyclopropylmethyl)-N-[2-(ethylamino)-2-oxoethyl]-10-hydroxy-18-methoxy-5-oxo-4,12-diazahexacyclo[12.6.1.01,10.03,8.011,14.015,20]henicosa-3(8),6,15(20),16,18-pentaene-6-carboxamide
PubChem CID163817946
Molecular FormulaC29H34N4O5
Molecular Weight518.61 g/mol
Exact Mass518.25
IUPAC Name(11R)-12-(cyclopropylmethyl)-N-[2-(ethylamino)-2-oxoethyl]-10-hydroxy-18-methoxy-5-oxo-4,12-diazahexacyclo[12.6.1.01,10.03,8.011,14.015,20]henicosa-3(8),6,15(20),16,18-pentaene-6-carboxamide
SMILESCCNC(=O)CNC(=O)c1cc2c([nH]c1=O)CC13CC4(CN(CC5CC5)[C@H]4C1(O)C2)c1ccc(OC)cc13
InChIInChI=1S/C29H34N4O5/c1-3-30-23(34)12-31-24(35)19-8-17-10-29(37)26-27(15-33(26)13-16-4-5-16)14-28(29,11-22(17)32-25(19)36)21-9-18(38-2)6-7-20(21)27/h6-9,16,26,37H,3-5,10-15H2,1-2H3,(H,30,34)(H,31,35)(H,32,36)/t26-,27?,28?,29?/m1/s1
InChIKeyNSXUPZDEWQUZEQ-QMEHICNMSA-N
XLogP0.77
TPSA123.76 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.61
LogP ≤ 50.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (11R)-12-(cyclopropylmethyl)-N-[2-(ethylamino)-2-oxoethyl]-10-hydroxy-18-methoxy-5-oxo-4,12-diazahexacyclo[12.6.1.01,10.03,8.011,14.015,20]henicosa-3(8),6,15(20),16,18-pentaene-6-carboxamide with MolForge

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Related Compounds

(1R,10S,11R)-10,18-dihydroxy-5-oxo-12-(2,2,2-trifluoroethyl)-4,12-diazahexacyclo[12.6.1.01,10.03,8.011,14.015,20]henicosa-3(8),6,15(20),16,18-pentaene-6-carboxamide
CID 126489858
3-benzoyl-7-(cyclopropylmethyl)-5a-hydroxy-9a-(5-methoxy-2-methylphenyl)-6-methyl-1,5,6,8,9,10-hexahydropyrido[3,4-g]quinolin-2-one
CID 144643582
(4R,5S,8S,10R)-3-(cyclohexylmethyl)-5-hydroxy-13-methoxyspiro[3-azapentacyclo[8.6.1.01,4.05,10.011,16]heptadeca-11(16),12,14-triene-8,5'-imidazolidine]-2',4'-dione
CID 126490375
(1R,10S,11R)-6-benzoyl-12-(cyclopropylmethyl)-10-hydroxy-1-(5-methoxy-2-methylphenyl)-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-dien-5-one
CID 90231395
(1S,10R,11R)-6-acetyl-21-(cyclopropylmethyl)-16-methoxy-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaen-5-one
CID 90262250
(5aS,6R,9aR)-7-(cyclopropylmethyl)-5a-hydroxy-3-(methoxymethyl)-9a-(5-methoxy-2-methylphenyl)-6-methyl-1,5,6,8,9,10-hexahydropyrido[3,4-g]quinolin-2-one
CID 144643706
10,18-dihydroxy-N-(3-methylbutyl)-5-oxo-4,12-diazahexacyclo[12.6.1.01,10.03,8.011,14.015,20]henicosa-3(8),6,15(20),16,18-pentaene-6-carboxamide
CID 163795214
(1R,10S,11R)-10-hydroxy-1-(5-methoxy-2-methylphenyl)-12-methyl-5-oxo-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-diene-6-carboxylic acid
CID 90231387
(1S,10R,11S)-12-(cyclopropylmethyl)-1-(5-methoxy-2-methylphenyl)-5-oxo-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-diene-6-carboxylic acid
CID 126489720
(5aS,6R,9aR)-5a-hydroxy-9a-(5-methoxy-2-methylphenyl)-6-methyl-2-oxo-5,6,7,8,9,10-hexahydro-1H-pyrido[3,4-g]quinoline-3-carboxamide
CID 144643650
(11R)-12-(cyclopropylmethyl)-10,18-dihydroxy-5-oxo-4-azahexacyclo[12.6.1.01,10.03,8.011,14.015,20]henicosa-3(8),6,15(20),16,18-pentaene-6-carboxylic acid
CID 144643702
(4R,5S,8S,10R)-5-hydroxy-13-methoxy-3-(2,2,2-trifluoroethyl)spiro[3-azapentacyclo[8.6.1.01,4.05,10.011,16]heptadeca-11(16),12,14-triene-8,5'-imidazolidine]-2',4'-dione
CID 126490388

Frequently Asked Questions

What is the IUPAC name of (11R)-12-(cyclopropylmethyl)-N-[2-(ethylamino)-2-oxoethyl]-10-hydroxy-18-methoxy-5-oxo-4,12-diazahexacyclo[12.6.1.01,10.03,8.011,14.015,20]henicosa-3(8),6,15(20),16,18-pentaene-6-carboxamide?
The IUPAC name of (11R)-12-(cyclopropylmethyl)-N-[2-(ethylamino)-2-oxoethyl]-10-hydroxy-18-methoxy-5-oxo-4,12-diazahexacyclo[12.6.1.01,10.03,8.011,14.015,20]henicosa-3(8),6,15(20),16,18-pentaene-6-carboxamide (CID 163817946) is (11R)-12-(cyclopropylmethyl)-N-[2-(ethylamino)-2-oxoethyl]-10-hydroxy-18-methoxy-5-oxo-4,12-diazahexacyclo[12.6.1.01,10.03,8.011,14.015,20]henicosa-3(8),6,15(20),16,18-pentaene-6-carboxamide.
What is the SMILES notation for (11R)-12-(cyclopropylmethyl)-N-[2-(ethylamino)-2-oxoethyl]-10-hydroxy-18-methoxy-5-oxo-4,12-diazahexacyclo[12.6.1.01,10.03,8.011,14.015,20]henicosa-3(8),6,15(20),16,18-pentaene-6-carboxamide?
The canonical SMILES for (11R)-12-(cyclopropylmethyl)-N-[2-(ethylamino)-2-oxoethyl]-10-hydroxy-18-methoxy-5-oxo-4,12-diazahexacyclo[12.6.1.01,10.03,8.011,14.015,20]henicosa-3(8),6,15(20),16,18-pentaene-6-carboxamide is CCNC(=O)CNC(=O)c1cc2c([nH]c1=O)CC13CC4(CN(CC5CC5)[C@H]4C1(O)C2)c1ccc(OC)cc13.
What is the InChIKey of (11R)-12-(cyclopropylmethyl)-N-[2-(ethylamino)-2-oxoethyl]-10-hydroxy-18-methoxy-5-oxo-4,12-diazahexacyclo[12.6.1.01,10.03,8.011,14.015,20]henicosa-3(8),6,15(20),16,18-pentaene-6-carboxamide?
The InChIKey is NSXUPZDEWQUZEQ-QMEHICNMSA-N. The full InChI is InChI=1S/C29H34N4O5/c1-3-30-23(34)12-31-24(35)19-8-17-10-29(37)26-27(15-33(26)13-16-4-5-16)14-28(29,11-22(17)32-25(19)36)21-9-18(38-2)6-7-20(21)27/h6-9,16,26,37H,3-5,10-15H2,1-2H3,(H,30,34)(H,31,35)(H,32,36)/t26-,27?,28?,29?/m1/s1.
What are the key properties of (11R)-12-(cyclopropylmethyl)-N-[2-(ethylamino)-2-oxoethyl]-10-hydroxy-18-methoxy-5-oxo-4,12-diazahexacyclo[12.6.1.01,10.03,8.011,14.015,20]henicosa-3(8),6,15(20),16,18-pentaene-6-carboxamide?
(11R)-12-(cyclopropylmethyl)-N-[2-(ethylamino)-2-oxoethyl]-10-hydroxy-18-methoxy-5-oxo-4,12-diazahexacyclo[12.6.1.01,10.03,8.011,14.015,20]henicosa-3(8),6,15(20),16,18-pentaene-6-carboxamide has a molecular weight of 518.61 g/mol, XLogP of 0.77, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (11R)-12-(cyclopropylmethyl)-N-[2-(ethylamino)-2-oxoethyl]-10-hydroxy-18-methoxy-5-oxo-4,12-diazahexacyclo[12.6.1.01,10.03,8.011,14.015,20]henicosa-3(8),6,15(20),16,18-pentaene-6-carboxamide is sourced from PubChem (CID 163817946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).