tert-butyl N-[(1S,4R,6R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(6-methoxy-3-pyrazol-1-ylisoquinolin-1-yl)oxy-2,15-dioxo-10-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadecan-14-yl]carbamate

C38H49N7O10S — CID 71217720

IUPACtert-butyl N-[(1S,4R,6R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(6-methoxy-3-pyrazol-1-ylisoquinolin-1-yl)oxy-2,15-dioxo-10-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadecan-14-yl]carbamate
SMILESCOc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5CCCOCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N4C3)nc(-n3cccn3)cc2c1
InChIInChI=1S/C38H49N7O10S/c1-37(2,3)55-36(49)40-29-9-6-17-53-16-5-8-24-21-38(24,35(48)43-56(50,51)27-11-12-27)42-32(46)30-20-26(22-44(30)34(29)47)54-33-28-13-10-25(52-4)18-23(28)19-31(41-33)45-15-7-14-39-45/h7,10,13-15,18-19,24,26-27,29-30H,5-6,8-9,11-12,16-17,20-22H2,1-4H3,(H,40,49)(H,42,46)(H,43,48)/t24-,26-,29+,30+,38-/m1/s1
InChIKeyJKKOMGABAHMLQC-HJKVBOELSA-N
MW795.92 g/mol
LogP2.74
Rot. Bonds8

About tert-butyl N-[(1S,4R,6R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(6-methoxy-3-pyrazol-1-ylisoquinolin-1-yl)oxy-2,15-dioxo-10-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadecan-14-yl]carbamate

tert-butyl N-[(1S,4R,6R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(6-methoxy-3-pyrazol-1-ylisoquinolin-1-yl)oxy-2,15-dioxo-10-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadecan-14-yl]carbamate (PubChem CID 71217720) has the molecular formula C38H49N7O10S and a molecular weight of 795.92 g/mol. Its IUPAC name is tert-butyl N-[(1S,4R,6R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(6-methoxy-3-pyrazol-1-ylisoquinolin-1-yl)oxy-2,15-dioxo-10-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadecan-14-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S,4R,6R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(6-methoxy-3-pyrazol-1-ylisoquinolin-1-yl)oxy-2,15-dioxo-10-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadecan-14-yl]carbamate
PubChem CID71217720
Molecular FormulaC38H49N7O10S
Molecular Weight795.92 g/mol
Exact Mass795.33
IUPAC Nametert-butyl N-[(1S,4R,6R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(6-methoxy-3-pyrazol-1-ylisoquinolin-1-yl)oxy-2,15-dioxo-10-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadecan-14-yl]carbamate
SMILESCOc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5CCCOCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N4C3)nc(-n3cccn3)cc2c1
InChIInChI=1S/C38H49N7O10S/c1-37(2,3)55-36(49)40-29-9-6-17-53-16-5-8-24-21-38(24,35(48)43-56(50,51)27-11-12-27)42-32(46)30-20-26(22-44(30)34(29)47)54-33-28-13-10-25(52-4)18-23(28)19-31(41-33)45-15-7-14-39-45/h7,10,13-15,18-19,24,26-27,29-30H,5-6,8-9,11-12,16-17,20-22H2,1-4H3,(H,40,49)(H,42,46)(H,43,48)/t24-,26-,29+,30+,38-/m1/s1
InChIKeyJKKOMGABAHMLQC-HJKVBOELSA-N
XLogP2.74
TPSA209.38 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500795.92
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Analyze tert-butyl N-[(1S,4R,6R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(6-methoxy-3-pyrazol-1-ylisoquinolin-1-yl)oxy-2,15-dioxo-10-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadecan-14-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(1S,4R,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-(6-methoxy-3-pyrazol-1-ylisoquinolin-1-yl)oxy-2,15-dioxo-10-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 58798532
tert-butyl N-[(1S,4R,6R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(6-methoxy-3-morpholin-4-ylisoquinolin-1-yl)oxy-2,15-dioxo-11-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadecan-14-yl]carbamate
CID 71217743
tert-butyl N-[(1S,4R,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-(6-methoxy-3-pyrazol-1-ylisoquinolin-1-yl)oxy-2,15-dioxo-11-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 90908154
tert-butyl N-[(1S,4R,6S,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-(6-methoxy-3-morpholin-4-ylisoquinolin-1-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 90826364
tert-butyl N-[(1S,4R,6R,14R,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(6-methoxy-3-phenylisoquinolin-1-yl)oxy-2,15-dioxo-12-thia-3,16-diazatricyclo[14.3.0.04,6]nonadecan-14-yl]carbamate
CID 71217819
tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(6-methoxy-3-morpholin-4-ylisoquinolin-1-yl)oxy-2,15-dioxo-11-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 11285847
tert-butyl N-[(1S,4R,6S,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-(6-methoxy-3-morpholin-4-ylisoquinolin-1-yl)oxy-12-methyl-2,15-dioxo-3,12,16-triazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 58798778
tert-butyl N-[(7Z)-4-(cyclopropylsulfonylcarbamoyl)-18-(6-methoxyisoquinolin-1-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 69487947
tert-butyl N-[(1S,4R,6S,7Z,14R)-4-(cyclopropylsulfonylcarbamoyl)-18-(6-methoxy-3-morpholin-4-ylisoquinolin-1-yl)oxy-2,15-dioxo-12-thia-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 58798721
tert-butyl N-[(1S,4R,6S,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-[6-(dimethylamino)-3-(4-methoxyphenyl)isoquinolin-1-yl]oxy-2,15-dioxo-10-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 58798684
tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[6-methoxy-3-(1,3-oxazol-2-yl)isoquinolin-1-yl]oxy-2,15-dioxo-12-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 11158600
tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[6-methoxy-3-[4-(trifluoromethoxy)phenyl]isoquinolin-1-yl]oxy-2,15-dioxo-12-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 11216758

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,4R,6R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(6-methoxy-3-pyrazol-1-ylisoquinolin-1-yl)oxy-2,15-dioxo-10-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadecan-14-yl]carbamate?
The IUPAC name of tert-butyl N-[(1S,4R,6R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(6-methoxy-3-pyrazol-1-ylisoquinolin-1-yl)oxy-2,15-dioxo-10-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadecan-14-yl]carbamate (CID 71217720) is tert-butyl N-[(1S,4R,6R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(6-methoxy-3-pyrazol-1-ylisoquinolin-1-yl)oxy-2,15-dioxo-10-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadecan-14-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S,4R,6R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(6-methoxy-3-pyrazol-1-ylisoquinolin-1-yl)oxy-2,15-dioxo-10-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadecan-14-yl]carbamate?
The canonical SMILES for tert-butyl N-[(1S,4R,6R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(6-methoxy-3-pyrazol-1-ylisoquinolin-1-yl)oxy-2,15-dioxo-10-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadecan-14-yl]carbamate is COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5CCCOCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N4C3)nc(-n3cccn3)cc2c1.
What is the InChIKey of tert-butyl N-[(1S,4R,6R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(6-methoxy-3-pyrazol-1-ylisoquinolin-1-yl)oxy-2,15-dioxo-10-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadecan-14-yl]carbamate?
The InChIKey is JKKOMGABAHMLQC-HJKVBOELSA-N. The full InChI is InChI=1S/C38H49N7O10S/c1-37(2,3)55-36(49)40-29-9-6-17-53-16-5-8-24-21-38(24,35(48)43-56(50,51)27-11-12-27)42-32(46)30-20-26(22-44(30)34(29)47)54-33-28-13-10-25(52-4)18-23(28)19-31(41-33)45-15-7-14-39-45/h7,10,13-15,18-19,24,26-27,29-30H,5-6,8-9,11-12,16-17,20-22H2,1-4H3,(H,40,49)(H,42,46)(H,43,48)/t24-,26-,29+,30+,38-/m1/s1.
What are the key properties of tert-butyl N-[(1S,4R,6R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(6-methoxy-3-pyrazol-1-ylisoquinolin-1-yl)oxy-2,15-dioxo-10-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadecan-14-yl]carbamate?
tert-butyl N-[(1S,4R,6R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(6-methoxy-3-pyrazol-1-ylisoquinolin-1-yl)oxy-2,15-dioxo-10-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadecan-14-yl]carbamate has a molecular weight of 795.92 g/mol, XLogP of 2.74, 8 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S,4R,6R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(6-methoxy-3-pyrazol-1-ylisoquinolin-1-yl)oxy-2,15-dioxo-10-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadecan-14-yl]carbamate is sourced from PubChem (CID 71217720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).