4-[[(1S,4R,6S,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-4-ethoxycarbonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl]oxy]-7-methoxyquinoline-2-carboxylic acid

About 4-[[(1S,4R,6S,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-4-ethoxycarbonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl]oxy]-7-methoxyquinoline-2-carboxylic acid

4-[[(1S,4R,6S,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-4-ethoxycarbonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl]oxy]-7-methoxyquinoline-2-carboxylic acid (PubChem CID 131737631) has the molecular formula C37H46N4O10 and a molecular weight of 706.79 g/mol. Its IUPAC name is 4-[[(1S,4R,6S,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-4-ethoxycarbonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl]oxy]-7-methoxyquinoline-2-carboxylic acid.

Molecular Properties

Compound Name	4-[[(1S,4R,6S,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-4-ethoxycarbonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl]oxy]-7-methoxyquinoline-2-carboxylic acid
PubChem CID	131737631
Molecular Formula	C37H46N4O10
Molecular Weight	706.79 g/mol
Exact Mass	706.32
IUPAC Name	4-[[(1S,4R,6S,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-4-ethoxycarbonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl]oxy]-7-methoxyquinoline-2-carboxylic acid
SMILES	CCOC(=O)[C@@]12C[C@H]1/C=C\CCCCC[C@H](NC(=O)OC1CCCC1)C(=O)N1C[C@H](Oc3cc(C(=O)O)nc4cc(OC)ccc34)C[C@H]1C(=O)N2
InChI	InChI=1S/C37H46N4O10/c1-3-49-35(46)37-20-22(37)11-7-5-4-6-8-14-27(39-36(47)51-23-12-9-10-13-23)33(43)41-21-25(18-30(41)32(42)40-37)50-31-19-29(34(44)45)38-28-17-24(48-2)15-16-26(28)31/h7,11,15-17,19,22-23,25,27,30H,3-6,8-10,12-14,18,20-21H2,1-2H3,(H,39,47)(H,40,42)(H,44,45)/b11-7-/t22-,25-,27+,30+,37-/m1/s1
InChIKey	XNVQOHBIRMBNNS-SWDWQWCGSA-N
XLogP	4.29
TPSA	182.69 Å²
H-Bond Donors	3
H-Bond Acceptors	10
Rotatable Bonds	8
Heavy Atoms	51
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	706.79
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4-[[(1S,4R,6S,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-4-ethoxycarbonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl]oxy]-7-methoxyquinoline-2-carboxylic acid?

The IUPAC name of 4-[[(1S,4R,6S,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-4-ethoxycarbonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl]oxy]-7-methoxyquinoline-2-carboxylic acid (CID 131737631) is 4-[[(1S,4R,6S,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-4-ethoxycarbonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl]oxy]-7-methoxyquinoline-2-carboxylic acid.

What is the SMILES notation for 4-[[(1S,4R,6S,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-4-ethoxycarbonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl]oxy]-7-methoxyquinoline-2-carboxylic acid?

The canonical SMILES for 4-[[(1S,4R,6S,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-4-ethoxycarbonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl]oxy]-7-methoxyquinoline-2-carboxylic acid is CCOC(=O)[C@@]12C[C@H]1/C=C\CCCCC[C@H](NC(=O)OC1CCCC1)C(=O)N1C[C@H](Oc3cc(C(=O)O)nc4cc(OC)ccc34)C[C@H]1C(=O)N2.

What is the InChIKey of 4-[[(1S,4R,6S,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-4-ethoxycarbonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl]oxy]-7-methoxyquinoline-2-carboxylic acid?

The InChIKey is XNVQOHBIRMBNNS-SWDWQWCGSA-N. The full InChI is InChI=1S/C37H46N4O10/c1-3-49-35(46)37-20-22(37)11-7-5-4-6-8-14-27(39-36(47)51-23-12-9-10-13-23)33(43)41-21-25(18-30(41)32(42)40-37)50-31-19-29(34(44)45)38-28-17-24(48-2)15-16-26(28)31/h7,11,15-17,19,22-23,25,27,30H,3-6,8-10,12-14,18,20-21H2,1-2H3,(H,39,47)(H,40,42)(H,44,45)/b11-7-/t22-,25-,27+,30+,37-/m1/s1.

What are the key properties of 4-[[(1S,4R,6S,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-4-ethoxycarbonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl]oxy]-7-methoxyquinoline-2-carboxylic acid?

4-[[(1S,4R,6S,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-4-ethoxycarbonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl]oxy]-7-methoxyquinoline-2-carboxylic acid has a molecular weight of 706.79 g/mol, XLogP of 4.29, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(1S,4R,6S,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-4-ethoxycarbonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl]oxy]-7-methoxyquinoline-2-carboxylic acid is sourced from PubChem (CID 131737631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).