(1S,4R,6S,7Z,14S,18R)-18-benzo[c][1,8]naphthyridin-6-yloxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid

C35H41N5O7 — CID 67540452

IUPAC(1S,4R,6S,7Z,14S,18R)-18-benzo[c][1,8]naphthyridin-6-yloxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
SMILESCC(C)(C)OC(=O)N[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)O)NC(=O)[C@@H]2C[C@@H](Oc3nc4ncccc4c4ccccc34)CN2C1=O
InChIInChI=1S/C35H41N5O7/c1-34(2,3)47-33(45)37-26-16-8-6-4-5-7-12-21-19-35(21,32(43)44)39-29(41)27-18-22(20-40(27)31(26)42)46-30-25-14-10-9-13-23(25)24-15-11-17-36-28(24)38-30/h7,9-15,17,21-22,26-27H,4-6,8,16,18-20H2,1-3H3,(H,37,45)(H,39,41)(H,43,44)/b12-7-/t21-,22-,26+,27+,35-/m1/s1
InChIKeyNXHQQNLJINTIJO-LUHRXUHZSA-N
MW643.74 g/mol
LogP4.50
Rot. Bonds4

About (1S,4R,6S,7Z,14S,18R)-18-benzo[c][1,8]naphthyridin-6-yloxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid

(1S,4R,6S,7Z,14S,18R)-18-benzo[c][1,8]naphthyridin-6-yloxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid (PubChem CID 67540452) has the molecular formula C35H41N5O7 and a molecular weight of 643.74 g/mol. Its IUPAC name is (1S,4R,6S,7Z,14S,18R)-18-benzo[c][1,8]naphthyridin-6-yloxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid.

Molecular Properties

Compound Name(1S,4R,6S,7Z,14S,18R)-18-benzo[c][1,8]naphthyridin-6-yloxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
PubChem CID67540452
Molecular FormulaC35H41N5O7
Molecular Weight643.74 g/mol
Exact Mass643.30
IUPAC Name(1S,4R,6S,7Z,14S,18R)-18-benzo[c][1,8]naphthyridin-6-yloxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
SMILESCC(C)(C)OC(=O)N[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)O)NC(=O)[C@@H]2C[C@@H](Oc3nc4ncccc4c4ccccc34)CN2C1=O
InChIInChI=1S/C35H41N5O7/c1-34(2,3)47-33(45)37-26-16-8-6-4-5-7-12-21-19-35(21,32(43)44)39-29(41)27-18-22(20-40(27)31(26)42)46-30-25-14-10-9-13-23(25)24-15-11-17-36-28(24)38-30/h7,9-15,17,21-22,26-27H,4-6,8,16,18-20H2,1-3H3,(H,37,45)(H,39,41)(H,43,44)/b12-7-/t21-,22-,26+,27+,35-/m1/s1
InChIKeyNXHQQNLJINTIJO-LUHRXUHZSA-N
XLogP4.50
TPSA160.05 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500643.74
LogP ≤ 54.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze (1S,4R,6S,7Z,14S,18R)-18-benzo[c][1,8]naphthyridin-6-yloxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid with MolForge

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Related Compounds

(7Z)-18-isoquinolin-1-yloxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 21080119
(1S,4R,6S,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-pyridin-2-yloxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 90790208
(1S,4R,6S,7Z,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-(2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 69476719
(1S,4R,7Z,14S,18R)-18-[3-(1,1-difluoroethyl)quinoxalin-2-yl]oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 140643551
(7Z,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-18-(3-morpholin-4-ylquinoxalin-2-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 15975103
(1S,4R,6S,7Z,14S,18R)-18-(2,3-dihydro-1H-indene-2-carbonyloxy)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 70973777
(1S,4R,6R,7Z,14S,18R)-18-methoxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 59554495
tert-butyl N-[(1S,4R,6R,7Z,14S,18R)-4-(cyclobutylsulfonylcarbamoyl)-18-isoquinolin-1-yloxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 58798715
(1S,4R,6S,14S,18R)-18-(1,3-benzothiazol-2-yloxy)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 91053556
(1S,4R,6R,7Z,14S,18R)-18-[3-(4-ethoxyphenyl)quinoxalin-2-yl]oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 25010116
(7Z,14R,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-[3-(thiophen-3-ylmethoxy)quinoxalin-2-yl]oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 11216230
(7Z,14R,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-[3-(2-pyridin-3-ylethynyl)quinoxalin-2-yl]oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 11479508

Frequently Asked Questions

What is the IUPAC name of (1S,4R,6S,7Z,14S,18R)-18-benzo[c][1,8]naphthyridin-6-yloxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?
The IUPAC name of (1S,4R,6S,7Z,14S,18R)-18-benzo[c][1,8]naphthyridin-6-yloxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid (CID 67540452) is (1S,4R,6S,7Z,14S,18R)-18-benzo[c][1,8]naphthyridin-6-yloxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid.
What is the SMILES notation for (1S,4R,6S,7Z,14S,18R)-18-benzo[c][1,8]naphthyridin-6-yloxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?
The canonical SMILES for (1S,4R,6S,7Z,14S,18R)-18-benzo[c][1,8]naphthyridin-6-yloxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid is CC(C)(C)OC(=O)N[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)O)NC(=O)[C@@H]2C[C@@H](Oc3nc4ncccc4c4ccccc34)CN2C1=O.
What is the InChIKey of (1S,4R,6S,7Z,14S,18R)-18-benzo[c][1,8]naphthyridin-6-yloxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?
The InChIKey is NXHQQNLJINTIJO-LUHRXUHZSA-N. The full InChI is InChI=1S/C35H41N5O7/c1-34(2,3)47-33(45)37-26-16-8-6-4-5-7-12-21-19-35(21,32(43)44)39-29(41)27-18-22(20-40(27)31(26)42)46-30-25-14-10-9-13-23(25)24-15-11-17-36-28(24)38-30/h7,9-15,17,21-22,26-27H,4-6,8,16,18-20H2,1-3H3,(H,37,45)(H,39,41)(H,43,44)/b12-7-/t21-,22-,26+,27+,35-/m1/s1.
What are the key properties of (1S,4R,6S,7Z,14S,18R)-18-benzo[c][1,8]naphthyridin-6-yloxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?
(1S,4R,6S,7Z,14S,18R)-18-benzo[c][1,8]naphthyridin-6-yloxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid has a molecular weight of 643.74 g/mol, XLogP of 4.50, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,6S,7Z,14S,18R)-18-benzo[c][1,8]naphthyridin-6-yloxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid is sourced from PubChem (CID 67540452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).