(1S,4R,6S,14S,18R)-14-anilino-N-cyclopropylsulfonyl-18-[6-methoxy-5-methyl-3-(4-propan-2-yl-1,3-thiazol-2-yl)isoquinolin-1-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

About (1S,4R,6S,14S,18R)-14-anilino-N-cyclopropylsulfonyl-18-[6-methoxy-5-methyl-3-(4-propan-2-yl-1,3-thiazol-2-yl)isoquinolin-1-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

(1S,4R,6S,14S,18R)-14-anilino-N-cyclopropylsulfonyl-18-[6-methoxy-5-methyl-3-(4-propan-2-yl-1,3-thiazol-2-yl)isoquinolin-1-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (PubChem CID 91537951) has the molecular formula C44H52N6O7S2 and a molecular weight of 841.07 g/mol. Its IUPAC name is (1S,4R,6S,14S,18R)-14-anilino-N-cyclopropylsulfonyl-18-[6-methoxy-5-methyl-3-(4-propan-2-yl-1,3-thiazol-2-yl)isoquinolin-1-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.

Molecular Properties

Compound Name	(1S,4R,6S,14S,18R)-14-anilino-N-cyclopropylsulfonyl-18-[6-methoxy-5-methyl-3-(4-propan-2-yl-1,3-thiazol-2-yl)isoquinolin-1-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
PubChem CID	91537951
Molecular Formula	C44H52N6O7S2
Molecular Weight	841.07 g/mol
Exact Mass	840.33
IUPAC Name	(1S,4R,6S,14S,18R)-14-anilino-N-cyclopropylsulfonyl-18-[6-methoxy-5-methyl-3-(4-propan-2-yl-1,3-thiazol-2-yl)isoquinolin-1-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
SMILES	COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5C=CCCCCC[C@H](Nc5ccccc5)C(=O)N4C3)nc(-c3nc(C(C)C)cs3)cc2c1C
InChI	InChI=1S/C44H52N6O7S2/c1-26(2)36-25-58-41(47-36)35-22-33-27(3)38(56-4)20-19-32(33)40(46-35)57-30-21-37-39(51)48-44(43(53)49-59(54,55)31-17-18-31)23-28(44)13-9-6-5-7-12-16-34(42(52)50(37)24-30)45-29-14-10-8-11-15-29/h8-11,13-15,19-20,22,25-26,28,30-31,34,37,45H,5-7,12,16-18,21,23-24H2,1-4H3,(H,48,51)(H,49,53)/t28-,30-,34+,37+,44-/m1/s1
InChIKey	PCLZUZUBMRVBFW-GOLJJCRGSA-N
XLogP	6.63
TPSA	168.92 Å²
H-Bond Donors	3
H-Bond Acceptors	11
Rotatable Bonds	10
Heavy Atoms	59
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	841.07
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (1S,4R,6S,14S,18R)-14-anilino-N-cyclopropylsulfonyl-18-[6-methoxy-5-methyl-3-(4-propan-2-yl-1,3-thiazol-2-yl)isoquinolin-1-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The IUPAC name of (1S,4R,6S,14S,18R)-14-anilino-N-cyclopropylsulfonyl-18-[6-methoxy-5-methyl-3-(4-propan-2-yl-1,3-thiazol-2-yl)isoquinolin-1-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (CID 91537951) is (1S,4R,6S,14S,18R)-14-anilino-N-cyclopropylsulfonyl-18-[6-methoxy-5-methyl-3-(4-propan-2-yl-1,3-thiazol-2-yl)isoquinolin-1-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.

What is the SMILES notation for (1S,4R,6S,14S,18R)-14-anilino-N-cyclopropylsulfonyl-18-[6-methoxy-5-methyl-3-(4-propan-2-yl-1,3-thiazol-2-yl)isoquinolin-1-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The canonical SMILES for (1S,4R,6S,14S,18R)-14-anilino-N-cyclopropylsulfonyl-18-[6-methoxy-5-methyl-3-(4-propan-2-yl-1,3-thiazol-2-yl)isoquinolin-1-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5C=CCCCCC[C@H](Nc5ccccc5)C(=O)N4C3)nc(-c3nc(C(C)C)cs3)cc2c1C.

What is the InChIKey of (1S,4R,6S,14S,18R)-14-anilino-N-cyclopropylsulfonyl-18-[6-methoxy-5-methyl-3-(4-propan-2-yl-1,3-thiazol-2-yl)isoquinolin-1-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The InChIKey is PCLZUZUBMRVBFW-GOLJJCRGSA-N. The full InChI is InChI=1S/C44H52N6O7S2/c1-26(2)36-25-58-41(47-36)35-22-33-27(3)38(56-4)20-19-32(33)40(46-35)57-30-21-37-39(51)48-44(43(53)49-59(54,55)31-17-18-31)23-28(44)13-9-6-5-7-12-16-34(42(52)50(37)24-30)45-29-14-10-8-11-15-29/h8-11,13-15,19-20,22,25-26,28,30-31,34,37,45H,5-7,12,16-18,21,23-24H2,1-4H3,(H,48,51)(H,49,53)/t28-,30-,34+,37+,44-/m1/s1.

What are the key properties of (1S,4R,6S,14S,18R)-14-anilino-N-cyclopropylsulfonyl-18-[6-methoxy-5-methyl-3-(4-propan-2-yl-1,3-thiazol-2-yl)isoquinolin-1-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

(1S,4R,6S,14S,18R)-14-anilino-N-cyclopropylsulfonyl-18-[6-methoxy-5-methyl-3-(4-propan-2-yl-1,3-thiazol-2-yl)isoquinolin-1-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide has a molecular weight of 841.07 g/mol, XLogP of 6.63, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4R,6S,14S,18R)-14-anilino-N-cyclopropylsulfonyl-18-[6-methoxy-5-methyl-3-(4-propan-2-yl-1,3-thiazol-2-yl)isoquinolin-1-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is sourced from PubChem (CID 91537951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).