15-benzylsulfanyl-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-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;propane

C37H39N3O3S — CID 143312197

IUPAC15-benzylsulfanyl-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-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;propane
SMILESCCC.CN1CCCC1CCNC(=O)c1cn2c3c(cc(SCc4ccccc4)cc3c1=O)Oc1cc3ccccc3cc1-2
InChIInChI=1S/C34H31N3O3S.C3H8/c1-36-15-7-12-25(36)13-14-35-34(39)28-20-37-29-16-23-10-5-6-11-24(23)17-30(29)40-31-19-26(18-27(32(31)37)33(28)38)41-21-22-8-3-2-4-9-22;1-3-2/h2-6,8-11,16-20,25H,7,12-15,21H2,1H3,(H,35,39);3H2,1-2H3
InChIKeyBBFCSIZXCCCXSX-UHFFFAOYSA-N
MW605.80 g/mol
LogP8.17
Rot. Bonds7

About 15-benzylsulfanyl-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-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;propane

15-benzylsulfanyl-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-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;propane (PubChem CID 143312197) has the molecular formula C37H39N3O3S and a molecular weight of 605.80 g/mol. Its IUPAC name is 15-benzylsulfanyl-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-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;propane.

Molecular Properties

Compound Name15-benzylsulfanyl-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-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;propane
PubChem CID143312197
Molecular FormulaC37H39N3O3S
Molecular Weight605.80 g/mol
Exact Mass605.27
IUPAC Name15-benzylsulfanyl-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-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;propane
SMILESCCC.CN1CCCC1CCNC(=O)c1cn2c3c(cc(SCc4ccccc4)cc3c1=O)Oc1cc3ccccc3cc1-2
InChIInChI=1S/C34H31N3O3S.C3H8/c1-36-15-7-12-25(36)13-14-35-34(39)28-20-37-29-16-23-10-5-6-11-24(23)17-30(29)40-31-19-26(18-27(32(31)37)33(28)38)41-21-22-8-3-2-4-9-22;1-3-2/h2-6,8-11,16-20,25H,7,12-15,21H2,1H3,(H,35,39);3H2,1-2H3
InChIKeyBBFCSIZXCCCXSX-UHFFFAOYSA-N
XLogP8.17
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.80
LogP ≤ 58.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 15-benzylsulfanyl-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-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;propane with MolForge

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Related Compounds

15-benzylsulfanyl-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-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;ethyl 15-benzylsulfanyl-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-carboxylate
CID 159529331
14-[3-(diethylcarbamoyl)piperidin-1-yl]-15-fluoro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-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 58745226
15-fluoro-14-[3-(N-methylanilino)propylamino]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-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 58744586
15-fluoro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-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 11410837
15-fluoro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-18-oxo-14-(piperidin-4-ylmethylamino)-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 58744320
15-fluoro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-14-[(2-morpholin-4-ylphenyl)methylamino]-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 58744876
(Z)-2-(ethylideneamino)-N-methylprop-1-en-1-amine;15-fluoro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-14-methylsulfanyl-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 143457624
15-fluoro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-18-oxo-14-[3-(2-oxopyrrolidin-1-yl)propylamino]-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 58744392
15-fluoro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-18-oxo-14-(piperidine-3-carbonylamino)-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 58744447
15-fluoro-14-methyl-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-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;(6R)-6-methyl-4-azatricyclo[5.2.0.01,4]nonane
CID 142953716
14-[[(7S)-4-azatricyclo[5.2.0.01,4]nonan-6-yl]amino]-15-fluoro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-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 71194707
16-amino-14-[2-(3,4-dihydroxyphenyl)ethylamino]-15-fluoro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-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 58816078

Frequently Asked Questions

What is the IUPAC name of 15-benzylsulfanyl-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-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;propane?
The IUPAC name of 15-benzylsulfanyl-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-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;propane (CID 143312197) is 15-benzylsulfanyl-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-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;propane.
What is the SMILES notation for 15-benzylsulfanyl-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-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;propane?
The canonical SMILES for 15-benzylsulfanyl-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-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;propane is CCC.CN1CCCC1CCNC(=O)c1cn2c3c(cc(SCc4ccccc4)cc3c1=O)Oc1cc3ccccc3cc1-2.
What is the InChIKey of 15-benzylsulfanyl-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-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;propane?
The InChIKey is BBFCSIZXCCCXSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31N3O3S.C3H8/c1-36-15-7-12-25(36)13-14-35-34(39)28-20-37-29-16-23-10-5-6-11-24(23)17-30(29)40-31-19-26(18-27(32(31)37)33(28)38)41-21-22-8-3-2-4-9-22;1-3-2/h2-6,8-11,16-20,25H,7,12-15,21H2,1H3,(H,35,39);3H2,1-2H3.
What are the key properties of 15-benzylsulfanyl-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-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;propane?
15-benzylsulfanyl-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-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;propane has a molecular weight of 605.80 g/mol, XLogP of 8.17, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 15-benzylsulfanyl-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-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;propane is sourced from PubChem (CID 143312197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).