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

C38H48N4O6 — CID 71217750

IUPACtert-butyl N-[(1S,4R,6R,14S,18R)-18-(6-methoxy-3-phenylisoquinolin-1-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecan-14-yl]carbamate
SMILESCOc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@@H]5C[C@H]5CCCCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N4C3)nc(-c3ccccc3)cc2c1
InChIInChI=1S/C38H48N4O6/c1-38(2,3)48-37(45)41-30-16-12-7-5-6-9-15-25-20-32(25)39-34(43)33-22-28(23-42(33)36(30)44)47-35-29-18-17-27(46-4)19-26(29)21-31(40-35)24-13-10-8-11-14-24/h8,10-11,13-14,17-19,21,25,28,30,32-33H,5-7,9,12,15-16,20,22-23H2,1-4H3,(H,39,43)(H,41,45)/t25-,28-,30+,32-,33+/m1/s1
InChIKeyLRUGFCSAAFVZHJ-NWCXQGCNSA-N
MW656.82 g/mol
LogP6.40
Rot. Bonds5

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

tert-butyl N-[(1S,4R,6R,14S,18R)-18-(6-methoxy-3-phenylisoquinolin-1-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecan-14-yl]carbamate (PubChem CID 71217750) has the molecular formula C38H48N4O6 and a molecular weight of 656.82 g/mol. Its IUPAC name is tert-butyl N-[(1S,4R,6R,14S,18R)-18-(6-methoxy-3-phenylisoquinolin-1-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecan-14-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S,4R,6R,14S,18R)-18-(6-methoxy-3-phenylisoquinolin-1-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecan-14-yl]carbamate
PubChem CID71217750
Molecular FormulaC38H48N4O6
Molecular Weight656.82 g/mol
Exact Mass656.36
IUPAC Nametert-butyl N-[(1S,4R,6R,14S,18R)-18-(6-methoxy-3-phenylisoquinolin-1-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecan-14-yl]carbamate
SMILESCOc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@@H]5C[C@H]5CCCCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N4C3)nc(-c3ccccc3)cc2c1
InChIInChI=1S/C38H48N4O6/c1-38(2,3)48-37(45)41-30-16-12-7-5-6-9-15-25-20-32(25)39-34(43)33-22-28(23-42(33)36(30)44)47-35-29-18-17-27(46-4)19-26(29)21-31(40-35)24-13-10-8-11-14-24/h8,10-11,13-14,17-19,21,25,28,30,32-33H,5-7,9,12,15-16,20,22-23H2,1-4H3,(H,39,43)(H,41,45)/t25-,28-,30+,32-,33+/m1/s1
InChIKeyLRUGFCSAAFVZHJ-NWCXQGCNSA-N
XLogP6.40
TPSA119.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.82
LogP ≤ 56.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[(1S,4R,6R,14S,18R)-18-(6-methoxy-3-phenylisoquinolin-1-yl)oxy-2,15-dioxo-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,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,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-(6-methoxy-3-phenylisoquinolin-1-yl)oxy-12-methyl-2,15-dioxo-3,12,16-triazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 58798796
(1S,4R,7Z,14S,18R)-18-(7-methoxy-2-phenylquinolin-4-yl)oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 11388409
(1S,4R,7Z,13S,17R)-17-(7-methoxy-2-phenylquinolin-4-yl)oxy-13-[(2-methylpropan-2-yl)oxycarbonylamino]-2,14-dioxo-3,15-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylic acid
CID 59990399
(1S,4R,6S,9Z,14S,18R)-18-(7-methoxy-2-phenylquinolin-4-yl)oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-9-ene-4-carboxylic acid
CID 101351269
(7R,9S)-7-(7-methoxy-2-phenylquinolin-4-yl)oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4,10-dioxo-14-oxa-5,11-diazatricyclo[13.3.1.05,9]nonadeca-1(19),15,17-triene-12-carboxylic acid
CID 143382081
tert-butyl N-[(1S,4R,7E,13S,17R)-4-(cyclopropylsulfonylcarbamoyl)-17-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,14-dioxo-3,15-diazatricyclo[13.3.0.04,6]octadec-7-en-13-yl]carbamate
CID 59990348
(3S,7R,9S,12R,15E)-7-(7-methoxy-2-phenylquinolin-4-yl)oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4,10-dioxo-20-oxa-5,11-diazatricyclo[19.3.1.05,9]pentacosa-1(25),15,21,23-tetraene-12-carboxylic acid
CID 16667600
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,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
methyl (1S,4R,6S,14S)-18-(7-methoxy-2-phenylquinolin-4-yl)oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,11,15-trioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
CID 91149343
methyl (3S,9E,13S,16S)-18-(7-methoxy-2-methoxycarbonylquinolin-4-yl)oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-1,14-diazabicyclo[14.3.0]nonadec-9-ene-13-carboxylate
CID 58928200

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,4R,6R,14S,18R)-18-(6-methoxy-3-phenylisoquinolin-1-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecan-14-yl]carbamate?
The IUPAC name of tert-butyl N-[(1S,4R,6R,14S,18R)-18-(6-methoxy-3-phenylisoquinolin-1-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecan-14-yl]carbamate (CID 71217750) is tert-butyl N-[(1S,4R,6R,14S,18R)-18-(6-methoxy-3-phenylisoquinolin-1-yl)oxy-2,15-dioxo-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)-18-(6-methoxy-3-phenylisoquinolin-1-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecan-14-yl]carbamate?
The canonical SMILES for tert-butyl N-[(1S,4R,6R,14S,18R)-18-(6-methoxy-3-phenylisoquinolin-1-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecan-14-yl]carbamate is COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@@H]5C[C@H]5CCCCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N4C3)nc(-c3ccccc3)cc2c1.
What is the InChIKey of tert-butyl N-[(1S,4R,6R,14S,18R)-18-(6-methoxy-3-phenylisoquinolin-1-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecan-14-yl]carbamate?
The InChIKey is LRUGFCSAAFVZHJ-NWCXQGCNSA-N. The full InChI is InChI=1S/C38H48N4O6/c1-38(2,3)48-37(45)41-30-16-12-7-5-6-9-15-25-20-32(25)39-34(43)33-22-28(23-42(33)36(30)44)47-35-29-18-17-27(46-4)19-26(29)21-31(40-35)24-13-10-8-11-14-24/h8,10-11,13-14,17-19,21,25,28,30,32-33H,5-7,9,12,15-16,20,22-23H2,1-4H3,(H,39,43)(H,41,45)/t25-,28-,30+,32-,33+/m1/s1.
What are the key properties of tert-butyl N-[(1S,4R,6R,14S,18R)-18-(6-methoxy-3-phenylisoquinolin-1-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecan-14-yl]carbamate?
tert-butyl N-[(1S,4R,6R,14S,18R)-18-(6-methoxy-3-phenylisoquinolin-1-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecan-14-yl]carbamate has a molecular weight of 656.82 g/mol, XLogP of 6.40, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S,4R,6R,14S,18R)-18-(6-methoxy-3-phenylisoquinolin-1-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecan-14-yl]carbamate is sourced from PubChem (CID 71217750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).