(1R,4R,6S,16R,18S)-N-cyclopropylsulfonyl-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-3,14-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

C38H47N5O7S2 — CID 123230364

About (1R,4R,6S,16R,18S)-N-cyclopropylsulfonyl-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-3,14-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

(1R,4R,6S,16R,18S)-N-cyclopropylsulfonyl-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-3,14-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (PubChem CID 123230364) has the molecular formula C38H47N5O7S2 and a molecular weight of 749.96 g/mol. Its IUPAC name is (1R,4R,6S,16R,18S)-N-cyclopropylsulfonyl-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-3,14-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.

Molecular Properties

• Compound Name: (1R,4R,6S,16R,18S)-N-cyclopropylsulfonyl-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-3,14-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
• PubChem CID: 123230364
• Molecular Formula: C38H47N5O7S2
• Molecular Weight: 749.96 g/mol
• Exact Mass: 749.29
• IUPAC Name: (1R,4R,6S,16R,18S)-N-cyclopropylsulfonyl-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-3,14-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
• SMILES: COc1ccc2c(O[C@H]3C[C@H]4C(=O)NCCCCCC=C[C@@H]5C[C@@]5(C(=O)NS(=O)(=O)C5CC5)NC(=O)[C@@H]4C3)cc(-c3nc(C(C)C)cs3)nc2c1C
• InChI: InChI=1S/C38H47N5O7S2/c1-21(2)30-20-51-36(41-30)29-18-32(26-13-14-31(49-4)22(3)33(26)40-29)50-24-16-27-28(17-24)35(45)42-38(37(46)43-52(47,48)25-11-12-25)19-23(38)10-8-6-5-7-9-15-39-34(27)44/h8,10,13-14,18,20-21,23-25,27-28H,5-7,9,11-12,15-17,19H2,1-4H3,(H,39,44)(H,42,45)(H,43,46)/t23-,24+,27-,28-,38-/m1/s1
• InChIKey: ZIHXHTFVLKLWNX-ROWJRVIXSA-N
• XLogP: 5.30
• TPSA: 165.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	749.96
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,4R,6S,16R,18S)-N-cyclopropylsulfonyl-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-3,14-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The IUPAC name of (1R,4R,6S,16R,18S)-N-cyclopropylsulfonyl-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-3,14-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (CID 123230364) is (1R,4R,6S,16R,18S)-N-cyclopropylsulfonyl-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-3,14-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.

What is the SMILES notation for (1R,4R,6S,16R,18S)-N-cyclopropylsulfonyl-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-3,14-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The canonical SMILES for (1R,4R,6S,16R,18S)-N-cyclopropylsulfonyl-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-3,14-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is COc1ccc2c(O[C@H]3C[C@H]4C(=O)NCCCCCC=C[C@@H]5C[C@@]5(C(=O)NS(=O)(=O)C5CC5)NC(=O)[C@@H]4C3)cc(-c3nc(C(C)C)cs3)nc2c1C.

What is the InChIKey of (1R,4R,6S,16R,18S)-N-cyclopropylsulfonyl-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-3,14-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The InChIKey is ZIHXHTFVLKLWNX-ROWJRVIXSA-N. The full InChI is InChI=1S/C38H47N5O7S2/c1-21(2)30-20-51-36(41-30)29-18-32(26-13-14-31(49-4)22(3)33(26)40-29)50-24-16-27-28(17-24)35(45)42-38(37(46)43-52(47,48)25-11-12-25)19-23(38)10-8-6-5-7-9-15-39-34(27)44/h8,10,13-14,18,20-21,23-25,27-28H,5-7,9,11-12,15-17,19H2,1-4H3,(H,39,44)(H,42,45)(H,43,46)/t23-,24+,27-,28-,38-/m1/s1.

What are the key properties of (1R,4R,6S,16R,18S)-N-cyclopropylsulfonyl-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-3,14-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

(1R,4R,6S,16R,18S)-N-cyclopropylsulfonyl-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-3,14-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide has a molecular weight of 749.96 g/mol, XLogP of 5.30, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,4R,6S,16R,18S)-N-cyclopropylsulfonyl-18-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-2,15-dioxo-3,14-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is sourced from PubChem (CID 123230364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).