(1S,4R,6S,7Z,14S,18R)-18-benzo[c][1,8]naphthyridin-6-yloxy-N-cyclopropylsulfonyl-14-[(1-methylpyrazole-3-carbonyl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

C38H42N8O7S — CID 46840877

IUPAC(1S,4R,6S,7Z,14S,18R)-18-benzo[c][1,8]naphthyridin-6-yloxy-N-cyclopropylsulfonyl-14-[(1-methylpyrazole-3-carbonyl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
SMILESCn1ccc(C(=O)N[C@H]2CCCCC/C=C\[C@@H]3C[C@@]3(C(=O)NS(=O)(=O)C3CC3)NC(=O)[C@@H]3C[C@@H](Oc4nc5ncccc5c5ccccc45)CN3C2=O)n1
InChIInChI=1S/C38H42N8O7S/c1-45-19-17-29(43-45)33(47)40-30-14-6-4-2-3-5-10-23-21-38(23,37(50)44-54(51,52)25-15-16-25)42-34(48)31-20-24(22-46(31)36(30)49)53-35-28-12-8-7-11-26(28)27-13-9-18-39-32(27)41-35/h5,7-13,17-19,23-25,30-31H,2-4,6,14-16,20-22H2,1H3,(H,40,47)(H,42,48)(H,44,50)/b10-5-/t23-,24-,30+,31+,38-/m1/s1
InChIKeyRRFHAUMSFYRTHG-QKVNVAQOSA-N
MW754.87 g/mol
LogP2.67
Rot. Bonds7

About (1S,4R,6S,7Z,14S,18R)-18-benzo[c][1,8]naphthyridin-6-yloxy-N-cyclopropylsulfonyl-14-[(1-methylpyrazole-3-carbonyl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

(1S,4R,6S,7Z,14S,18R)-18-benzo[c][1,8]naphthyridin-6-yloxy-N-cyclopropylsulfonyl-14-[(1-methylpyrazole-3-carbonyl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (PubChem CID 46840877) has the molecular formula C38H42N8O7S and a molecular weight of 754.87 g/mol. Its IUPAC name is (1S,4R,6S,7Z,14S,18R)-18-benzo[c][1,8]naphthyridin-6-yloxy-N-cyclopropylsulfonyl-14-[(1-methylpyrazole-3-carbonyl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.

Molecular Properties

Compound Name(1S,4R,6S,7Z,14S,18R)-18-benzo[c][1,8]naphthyridin-6-yloxy-N-cyclopropylsulfonyl-14-[(1-methylpyrazole-3-carbonyl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
PubChem CID46840877
Molecular FormulaC38H42N8O7S
Molecular Weight754.87 g/mol
Exact Mass754.29
IUPAC Name(1S,4R,6S,7Z,14S,18R)-18-benzo[c][1,8]naphthyridin-6-yloxy-N-cyclopropylsulfonyl-14-[(1-methylpyrazole-3-carbonyl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
SMILESCn1ccc(C(=O)N[C@H]2CCCCC/C=C\[C@@H]3C[C@@]3(C(=O)NS(=O)(=O)C3CC3)NC(=O)[C@@H]3C[C@@H](Oc4nc5ncccc5c5ccccc45)CN3C2=O)n1
InChIInChI=1S/C38H42N8O7S/c1-45-19-17-29(43-45)33(47)40-30-14-6-4-2-3-5-10-23-21-38(23,37(50)44-54(51,52)25-15-16-25)42-34(48)31-20-24(22-46(31)36(30)49)53-35-28-12-8-7-11-26(28)27-13-9-18-39-32(27)41-35/h5,7-13,17-19,23-25,30-31H,2-4,6,14-16,20-22H2,1H3,(H,40,47)(H,42,48)(H,44,50)/b10-5-/t23-,24-,30+,31+,38-/m1/s1
InChIKeyRRFHAUMSFYRTHG-QKVNVAQOSA-N
XLogP2.67
TPSA194.58 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500754.87
LogP ≤ 52.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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-N-cyclopropylsulfonyl-14-[(1-methylpyrazole-3-carbonyl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide with MolForge

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Related Compounds

(1S,4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-18-(3-fluorophenanthridin-6-yl)oxy-14-[(1-methylpyrazole-3-carbonyl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 71041932
(1S,4R,6S,7Z,14S,18R)-14-amino-18-benzo[c][1,8]naphthyridin-6-yloxy-N-cyclopropylsulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;hydrochloride
CID 67539692
(4R)-N-cyclopropylsulfonyl-14-[(5-methylpyrazine-2-carbonyl)amino]-2,15-dioxo-18-phenanthridin-6-yloxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 156758066
(1S,4R,7Z,14S,18R)-N-cyclopropylsulfonyl-14-[(5-methyl-1H-pyrazole-3-carbonyl)amino]-2,15-dioxo-18-pyrimido[4,5-c]isoquinolin-6-yloxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 59397728
methyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-pyrimido[4,5-c]isoquinolin-6-yloxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 46840878
(1S,4R,7Z,18R)-18-[3-(1,3-benzothiazol-2-yl)quinoxalin-2-yl]oxy-N-cyclopropylsulfonyl-14-[(1-methylpyrazole-3-carbonyl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 67984139
N-[(1S,4R,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-phenanthridin-6-yloxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-5-methyl-1,2-oxazole-3-carboxamide
CID 67298936
(1S,4R,6S,14S,18R)-14-amino-N-cyclopropylsulfonyl-2,15-dioxo-18-pyrimido[4,5-c]isoquinolin-6-yloxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide;hydrochloride
CID 67540474
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,8Z,15S,19R)-N-cyclopropylsulfonyl-15-[(5-methylpyrazine-2-carbonyl)amino]-2,16-dioxo-19-phenanthridin-6-yloxy-3,17-diazatricyclo[15.3.0.04,7]icos-8-ene-4-carboxamide
CID 131982843
(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
propan-2-yl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-isoquinolin-1-yloxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 70339995

Frequently Asked Questions

What is the IUPAC name of (1S,4R,6S,7Z,14S,18R)-18-benzo[c][1,8]naphthyridin-6-yloxy-N-cyclopropylsulfonyl-14-[(1-methylpyrazole-3-carbonyl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?
The IUPAC name of (1S,4R,6S,7Z,14S,18R)-18-benzo[c][1,8]naphthyridin-6-yloxy-N-cyclopropylsulfonyl-14-[(1-methylpyrazole-3-carbonyl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (CID 46840877) is (1S,4R,6S,7Z,14S,18R)-18-benzo[c][1,8]naphthyridin-6-yloxy-N-cyclopropylsulfonyl-14-[(1-methylpyrazole-3-carbonyl)amino]-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,14S,18R)-18-benzo[c][1,8]naphthyridin-6-yloxy-N-cyclopropylsulfonyl-14-[(1-methylpyrazole-3-carbonyl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?
The canonical SMILES for (1S,4R,6S,7Z,14S,18R)-18-benzo[c][1,8]naphthyridin-6-yloxy-N-cyclopropylsulfonyl-14-[(1-methylpyrazole-3-carbonyl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is Cn1ccc(C(=O)N[C@H]2CCCCC/C=C\[C@@H]3C[C@@]3(C(=O)NS(=O)(=O)C3CC3)NC(=O)[C@@H]3C[C@@H](Oc4nc5ncccc5c5ccccc45)CN3C2=O)n1.
What is the InChIKey of (1S,4R,6S,7Z,14S,18R)-18-benzo[c][1,8]naphthyridin-6-yloxy-N-cyclopropylsulfonyl-14-[(1-methylpyrazole-3-carbonyl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?
The InChIKey is RRFHAUMSFYRTHG-QKVNVAQOSA-N. The full InChI is InChI=1S/C38H42N8O7S/c1-45-19-17-29(43-45)33(47)40-30-14-6-4-2-3-5-10-23-21-38(23,37(50)44-54(51,52)25-15-16-25)42-34(48)31-20-24(22-46(31)36(30)49)53-35-28-12-8-7-11-26(28)27-13-9-18-39-32(27)41-35/h5,7-13,17-19,23-25,30-31H,2-4,6,14-16,20-22H2,1H3,(H,40,47)(H,42,48)(H,44,50)/b10-5-/t23-,24-,30+,31+,38-/m1/s1.
What are the key properties of (1S,4R,6S,7Z,14S,18R)-18-benzo[c][1,8]naphthyridin-6-yloxy-N-cyclopropylsulfonyl-14-[(1-methylpyrazole-3-carbonyl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?
(1S,4R,6S,7Z,14S,18R)-18-benzo[c][1,8]naphthyridin-6-yloxy-N-cyclopropylsulfonyl-14-[(1-methylpyrazole-3-carbonyl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide has a molecular weight of 754.87 g/mol, XLogP of 2.67, 7 rotatable bonds, 3 hydrogen bond donors, and 11 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-N-cyclopropylsulfonyl-14-[(1-methylpyrazole-3-carbonyl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is sourced from PubChem (CID 46840877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).