(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

C37H41N9O7S — CID 59397728

IUPAC(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
SMILESCc1cc(C(=O)N[C@H]2CCCCC/C=C\C3C[C@@]3(C(=O)NS(=O)(=O)C3CC3)NC(=O)[C@@H]3C[C@@H](Oc4nc5ncncc5c5ccccc45)CN3C2=O)n[nH]1
InChIInChI=1S/C37H41N9O7S/c1-21-15-29(44-43-21)32(47)40-28-12-6-4-2-3-5-9-22-17-37(22,36(50)45-54(51,52)24-13-14-24)42-33(48)30-16-23(19-46(30)35(28)49)53-34-26-11-8-7-10-25(26)27-18-38-20-39-31(27)41-34/h5,7-11,15,18,20,22-24,28,30H,2-4,6,12-14,16-17,19H2,1H3,(H,40,47)(H,42,48)(H,43,44)(H,45,50)/b9-5-/t22?,23-,28+,30+,37-/m1/s1
InChIKeyGNAOSWUWSUFXAP-JALMTDQVSA-N
MW755.86 g/mol
LogP2.36
Rot. Bonds7

About (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

(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 (PubChem CID 59397728) has the molecular formula C37H41N9O7S and a molecular weight of 755.86 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID59397728
Molecular FormulaC37H41N9O7S
Molecular Weight755.86 g/mol
Exact Mass755.28
IUPAC Name(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
SMILESCc1cc(C(=O)N[C@H]2CCCCC/C=C\C3C[C@@]3(C(=O)NS(=O)(=O)C3CC3)NC(=O)[C@@H]3C[C@@H](Oc4nc5ncncc5c5ccccc45)CN3C2=O)n[nH]1
InChIInChI=1S/C37H41N9O7S/c1-21-15-29(44-43-21)32(47)40-28-12-6-4-2-3-5-9-22-17-37(22,36(50)45-54(51,52)24-13-14-24)42-33(48)30-16-23(19-46(30)35(28)49)53-34-26-11-8-7-10-25(26)27-18-38-20-39-31(27)41-34/h5,7-11,15,18,20,22-24,28,30H,2-4,6,12-14,16-17,19H2,1H3,(H,40,47)(H,42,48)(H,43,44)(H,45,50)/b9-5-/t22?,23-,28+,30+,37-/m1/s1
InChIKeyGNAOSWUWSUFXAP-JALMTDQVSA-N
XLogP2.36
TPSA218.33 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500755.86
LogP ≤ 52.36
H-Bond Donors ≤ 54
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,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 with MolForge

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Related Compounds

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,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
(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
(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
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,7Z,14S,18R)-N-cyclopropylsulfonyl-18-(3-ethyl-7-fluoroquinoxalin-2-yl)oxy-14-[(5-methyl-1H-pyrazole-3-carbonyl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 140643440
(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
(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
tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-quinazolin-4-yloxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 24985872
(1S,7Z,14S,18R)-N-cyclopropylsulfonyl-18-(fluoren-9-ylideneamino)oxy-14-[(4-methylpyrimidine-5-carbonyl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 42639250
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,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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1cc(C(=O)N[C@H]2CCCCC/C=C\C3C[C@@]3(C(=O)NS(=O)(=O)C3CC3)NC(=O)[C@@H]3C[C@@H](Oc4nc5ncncc5c5ccccc45)CN3C2=O)n[nH]1.
What is the InChIKey of (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?
The InChIKey is GNAOSWUWSUFXAP-JALMTDQVSA-N. The full InChI is InChI=1S/C37H41N9O7S/c1-21-15-29(44-43-21)32(47)40-28-12-6-4-2-3-5-9-22-17-37(22,36(50)45-54(51,52)24-13-14-24)42-33(48)30-16-23(19-46(30)35(28)49)53-34-26-11-8-7-10-25(26)27-18-38-20-39-31(27)41-34/h5,7-11,15,18,20,22-24,28,30H,2-4,6,12-14,16-17,19H2,1H3,(H,40,47)(H,42,48)(H,43,44)(H,45,50)/b9-5-/t22?,23-,28+,30+,37-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 755.86 g/mol, XLogP of 2.36, 7 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 59397728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).