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

C40H55N7O10S — CID 58798778

IUPACtert-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
SMILESCOc1ccc2c(OC3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5/C=C\CCCN(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)N4C3)nc(N3CCOCC3)cc2c1
InChIInChI=1S/C40H55N7O10S/c1-39(2,3)57-38(51)41-31-24-45(4)14-8-6-7-9-26-22-40(26,37(50)44-58(52,53)29-11-12-29)43-34(48)32-21-28(23-47(32)36(31)49)56-35-30-13-10-27(54-5)19-25(30)20-33(42-35)46-15-17-55-18-16-46/h7,9-10,13,19-20,26,28-29,31-32H,6,8,11-12,14-18,21-24H2,1-5H3,(H,41,51)(H,43,48)(H,44,50)/b9-7-/t26-,28?,31+,32+,40-/m1/s1
InChIKeyRXXLZZXRZXUKQR-KSPCVRRZSA-N
MW825.99 g/mol
LogP2.09
Rot. Bonds8

About 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

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 (PubChem CID 58798778) has the molecular formula C40H55N7O10S and a molecular weight of 825.99 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID58798778
Molecular FormulaC40H55N7O10S
Molecular Weight825.99 g/mol
Exact Mass825.37
IUPAC Nametert-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
SMILESCOc1ccc2c(OC3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5/C=C\CCCN(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)N4C3)nc(N3CCOCC3)cc2c1
InChIInChI=1S/C40H55N7O10S/c1-39(2,3)57-38(51)41-31-24-45(4)14-8-6-7-9-26-22-40(26,37(50)44-58(52,53)29-11-12-29)43-34(48)32-21-28(23-47(32)36(31)49)56-35-30-13-10-27(54-5)19-25(30)20-33(42-35)46-15-17-55-18-16-46/h7,9-10,13,19-20,26,28-29,31-32H,6,8,11-12,14-18,21-24H2,1-5H3,(H,41,51)(H,43,48)(H,44,50)/b9-7-/t26-,28?,31+,32+,40-/m1/s1
InChIKeyRXXLZZXRZXUKQR-KSPCVRRZSA-N
XLogP2.09
TPSA198.04 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500825.99
LogP ≤ 52.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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,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,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,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[3-(dimethylamino)-6-methoxyisoquinolin-1-yl]oxy-12-methyl-2,15-dioxo-3,12,16-triazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 11422891
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
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-[(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,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,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-[6-(dimethylamino)-3-(trifluoromethoxy)isoquinolin-1-yl]oxy-12-methyl-2,15-dioxo-3,12,16-triazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 58798565
tert-butyl N-[(1S,4R,6S,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-[3-(dimethylamino)-6-methoxyisoquinolin-1-yl]oxy-2,15-dioxo-3,12,16-triazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 58798584
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc2c(OC3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5/C=C\CCCN(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)N4C3)nc(N3CCOCC3)cc2c1.
What is the InChIKey of 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?
The InChIKey is RXXLZZXRZXUKQR-KSPCVRRZSA-N. The full InChI is InChI=1S/C40H55N7O10S/c1-39(2,3)57-38(51)41-31-24-45(4)14-8-6-7-9-26-22-40(26,37(50)44-58(52,53)29-11-12-29)43-34(48)32-21-28(23-47(32)36(31)49)56-35-30-13-10-27(54-5)19-25(30)20-33(42-35)46-15-17-55-18-16-46/h7,9-10,13,19-20,26,28-29,31-32H,6,8,11-12,14-18,21-24H2,1-5H3,(H,41,51)(H,43,48)(H,44,50)/b9-7-/t26-,28?,31+,32+,40-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 825.99 g/mol, XLogP of 2.09, 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,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 is sourced from PubChem (CID 58798778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).