ethane;14-(2-hydroxypropylamino)-15-methyl-N-(3-methylheptyl)-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13,15,17(21),19-nonaene-19-carboxamide

C36H49N3O4 — CID 143265025

IUPACethane;14-(2-hydroxypropylamino)-15-methyl-N-(3-methylheptyl)-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13,15,17(21),19-nonaene-19-carboxamide
SMILESCC.CC.CCCCC(C)CCNC(=O)c1cn2c3c(c(NCC(C)O)c(C)cc3c1=O)Oc1cc3ccccc3cc1-2
InChIInChI=1S/C32H37N3O4.2C2H6/c1-5-6-9-19(2)12-13-33-32(38)25-18-35-26-15-22-10-7-8-11-23(22)16-27(26)39-31-28(34-17-21(4)36)20(3)14-24(29(31)35)30(25)37;2*1-2/h7-8,10-11,14-16,18-19,21,34,36H,5-6,9,12-13,17H2,1-4H3,(H,33,38);2*1-2H3
InChIKeySJZKNRHDGKBWOG-UHFFFAOYSA-N
MW587.81 g/mol
LogP8.35
Rot. Bonds10

About ethane;14-(2-hydroxypropylamino)-15-methyl-N-(3-methylheptyl)-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13,15,17(21),19-nonaene-19-carboxamide

ethane;14-(2-hydroxypropylamino)-15-methyl-N-(3-methylheptyl)-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13,15,17(21),19-nonaene-19-carboxamide (PubChem CID 143265025) has the molecular formula C36H49N3O4 and a molecular weight of 587.81 g/mol. Its IUPAC name is ethane;14-(2-hydroxypropylamino)-15-methyl-N-(3-methylheptyl)-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13,15,17(21),19-nonaene-19-carboxamide.

Molecular Properties

Compound Nameethane;14-(2-hydroxypropylamino)-15-methyl-N-(3-methylheptyl)-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13,15,17(21),19-nonaene-19-carboxamide
PubChem CID143265025
Molecular FormulaC36H49N3O4
Molecular Weight587.81 g/mol
Exact Mass587.37
IUPAC Nameethane;14-(2-hydroxypropylamino)-15-methyl-N-(3-methylheptyl)-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13,15,17(21),19-nonaene-19-carboxamide
SMILESCC.CC.CCCCC(C)CCNC(=O)c1cn2c3c(c(NCC(C)O)c(C)cc3c1=O)Oc1cc3ccccc3cc1-2
InChIInChI=1S/C32H37N3O4.2C2H6/c1-5-6-9-19(2)12-13-33-32(38)25-18-35-26-15-22-10-7-8-11-23(22)16-27(26)39-31-28(34-17-21(4)36)20(3)14-24(29(31)35)30(25)37;2*1-2/h7-8,10-11,14-16,18-19,21,34,36H,5-6,9,12-13,17H2,1-4H3,(H,33,38);2*1-2H3
InChIKeySJZKNRHDGKBWOG-UHFFFAOYSA-N
XLogP8.35
TPSA92.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.81
LogP ≤ 58.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze ethane;14-(2-hydroxypropylamino)-15-methyl-N-(3-methylheptyl)-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13,15,17(21),19-nonaene-19-carboxamide with MolForge

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Related Compounds

14-(2-hydroxypropylamino)-15-methyl-N-(3-methylheptyl)-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13,15,17(21),19-nonaene-19-carboxamide
CID 143265026
N-(3-methylheptyl)-18-oxo-14-(propylamino)-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13,15,17(21),19-nonaene-19-carboxamide
CID 143457751
ethane;15-fluoro-14-[(1-hydroxy-3-methylbutan-2-yl)amino]-N-(3-methylheptyl)-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaene-19-carboxamide
CID 143457667
N-ethyl-15-fluoro-18-oxo-14-(2-phenylpropylamino)-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaene-19-carboxamide
CID 143457612
14-(2-ethylhexylamino)-15-fluoro-N-[3-(methylamino)hexyl]-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaene-19-carboxamide;methyl acetate;methylcyclopropane
CID 143457707
N-ethyl-15-fluoro-14-methyl-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaene-19-carboxamide
CID 143264780
18-fluoro-17-(3-methylheptylamino)-N-(2-morpholin-4-ylethyl)-21-oxo-5,15-dioxa-1-azahexacyclo[14.7.1.02,14.04,12.06,11.020,24]tetracosa-2(14),3,6,8,10,12,16(24),17,19,22-decaene-22-carboxamide
CID 142953769
14-(3-aminopyrrolidin-1-yl)-15-fluoro-N-[(2R)-2-hydroxypropyl]-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaene-19-carboxamide
CID 58745217
14-[3-(4-methylpiperazin-1-yl)propylamino]-N-(3-morpholin-4-ylpropyl)-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13,15,17(21),19-nonaene-19-carboxamide
CID 58744832
14-[3-(4-methylpiperazin-1-yl)propylamino]-18-oxo-N-(2-pyrrolidin-1-ylethyl)-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13,15,17(21),19-nonaene-19-carboxamide
CID 58744429
N-[3-(4,5-dihydroimidazol-1-yl)propyl]-15-fluoro-14-(3-morpholin-4-ylpropylamino)-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13(21),14,16,19-nonaene-19-carboxamide
CID 58816053
14-(3-aminopyrrolidin-1-yl)-N-[4-(dimethylamino)butyl]-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13,15,17(21),19-nonaene-19-carboxamide
CID 58744169

Frequently Asked Questions

What is the IUPAC name of ethane;14-(2-hydroxypropylamino)-15-methyl-N-(3-methylheptyl)-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13,15,17(21),19-nonaene-19-carboxamide?
The IUPAC name of ethane;14-(2-hydroxypropylamino)-15-methyl-N-(3-methylheptyl)-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13,15,17(21),19-nonaene-19-carboxamide (CID 143265025) is ethane;14-(2-hydroxypropylamino)-15-methyl-N-(3-methylheptyl)-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13,15,17(21),19-nonaene-19-carboxamide.
What is the SMILES notation for ethane;14-(2-hydroxypropylamino)-15-methyl-N-(3-methylheptyl)-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13,15,17(21),19-nonaene-19-carboxamide?
The canonical SMILES for ethane;14-(2-hydroxypropylamino)-15-methyl-N-(3-methylheptyl)-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13,15,17(21),19-nonaene-19-carboxamide is CC.CC.CCCCC(C)CCNC(=O)c1cn2c3c(c(NCC(C)O)c(C)cc3c1=O)Oc1cc3ccccc3cc1-2.
What is the InChIKey of ethane;14-(2-hydroxypropylamino)-15-methyl-N-(3-methylheptyl)-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13,15,17(21),19-nonaene-19-carboxamide?
The InChIKey is SJZKNRHDGKBWOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N3O4.2C2H6/c1-5-6-9-19(2)12-13-33-32(38)25-18-35-26-15-22-10-7-8-11-23(22)16-27(26)39-31-28(34-17-21(4)36)20(3)14-24(29(31)35)30(25)37;2*1-2/h7-8,10-11,14-16,18-19,21,34,36H,5-6,9,12-13,17H2,1-4H3,(H,33,38);2*1-2H3.
What are the key properties of ethane;14-(2-hydroxypropylamino)-15-methyl-N-(3-methylheptyl)-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13,15,17(21),19-nonaene-19-carboxamide?
ethane;14-(2-hydroxypropylamino)-15-methyl-N-(3-methylheptyl)-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13,15,17(21),19-nonaene-19-carboxamide has a molecular weight of 587.81 g/mol, XLogP of 8.35, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;14-(2-hydroxypropylamino)-15-methyl-N-(3-methylheptyl)-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13,15,17(21),19-nonaene-19-carboxamide is sourced from PubChem (CID 143265025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).