(1S,4R,6S,7Z,18R)-N-cyclopropylsulfonyl-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

About (1S,4R,6S,7Z,18R)-N-cyclopropylsulfonyl-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

(1S,4R,6S,7Z,18R)-N-cyclopropylsulfonyl-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (PubChem CID 44580217) has the molecular formula C37H46N6O7S2 and a molecular weight of 750.94 g/mol. Its IUPAC name is (1S,4R,6S,7Z,18R)-N-cyclopropylsulfonyl-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-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,7Z,18R)-N-cyclopropylsulfonyl-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
PubChem CID	44580217
Molecular Formula	C37H46N6O7S2
Molecular Weight	750.94 g/mol
Exact Mass	750.29
IUPAC Name	(1S,4R,6S,7Z,18R)-N-cyclopropylsulfonyl-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-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]5/C=C\CCCCCCC(=O)N4C3)cc(-c3csc(NC(C)C)n3)nc2c1
InChI	InChI=1S/C37H46N6O7S2/c1-22(2)38-36-40-30(21-51-36)29-18-32(27-15-12-24(49-3)16-28(27)39-29)50-25-17-31-34(45)41-37(35(46)42-52(47,48)26-13-14-26)19-23(37)10-8-6-4-5-7-9-11-33(44)43(31)20-25/h8,10,12,15-16,18,21-23,25-26,31H,4-7,9,11,13-14,17,19-20H2,1-3H3,(H,38,40)(H,41,45)(H,42,46)/b10-8-/t23-,25-,31+,37-/m1/s1
InChIKey	HSICIFAEDKTPJW-BLOQOXHYSA-N
XLogP	4.93
TPSA	168.92 Å²
H-Bond Donors	3
H-Bond Acceptors	11
Rotatable Bonds	9
Heavy Atoms	52
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	750.94
LogP ≤ 5	4.93
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,7Z,18R)-N-cyclopropylsulfonyl-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-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,7Z,18R)-N-cyclopropylsulfonyl-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (CID 44580217) is (1S,4R,6S,7Z,18R)-N-cyclopropylsulfonyl-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-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,7Z,18R)-N-cyclopropylsulfonyl-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-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,7Z,18R)-N-cyclopropylsulfonyl-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-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]5/C=C\CCCCCCC(=O)N4C3)cc(-c3csc(NC(C)C)n3)nc2c1.

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

The InChIKey is HSICIFAEDKTPJW-BLOQOXHYSA-N. The full InChI is InChI=1S/C37H46N6O7S2/c1-22(2)38-36-40-30(21-51-36)29-18-32(27-15-12-24(49-3)16-28(27)39-29)50-25-17-31-34(45)41-37(35(46)42-52(47,48)26-13-14-26)19-23(37)10-8-6-4-5-7-9-11-33(44)43(31)20-25/h8,10,12,15-16,18,21-23,25-26,31H,4-7,9,11,13-14,17,19-20H2,1-3H3,(H,38,40)(H,41,45)(H,42,46)/b10-8-/t23-,25-,31+,37-/m1/s1.

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

(1S,4R,6S,7Z,18R)-N-cyclopropylsulfonyl-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide has a molecular weight of 750.94 g/mol, XLogP of 4.93, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4R,6S,7Z,18R)-N-cyclopropylsulfonyl-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is sourced from PubChem (CID 44580217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).