(1S)-1-(4-chlorophenyl)-2-[2-fluoro-6-[methyl-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]-3-pyridinyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one

C37H45ClFN5O4 — CID 58438127

IUPAC(1S)-1-(4-chlorophenyl)-2-[2-fluoro-6-[methyl-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]-3-pyridinyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one
SMILESCOc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)N(c1ccc(N(C)CC3CCC(N4CCN(C)C(=O)C4)CC3)nc1F)C(=O)C2
InChIInChI=1S/C37H45ClFN5O4/c1-23(2)48-32-20-29-26(18-31(32)47-5)19-34(45)44(36(29)25-8-10-27(38)11-9-25)30-14-15-33(40-37(30)39)42(4)21-24-6-12-28(13-7-24)43-17-16-41(3)35(46)22-43/h8-11,14-15,18,20,23-24,28,36H,6-7,12-13,16-17,19,21-22H2,1-5H3/t24?,28?,36-/m0/s1
InChIKeyMUNNWFBLWBFTRL-ZUWXBNTRSA-N
MW678.25 g/mol
LogP6.12
Rot. Bonds9

About (1S)-1-(4-chlorophenyl)-2-[2-fluoro-6-[methyl-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]-3-pyridinyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one

(1S)-1-(4-chlorophenyl)-2-[2-fluoro-6-[methyl-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]-3-pyridinyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one (PubChem CID 58438127) has the molecular formula C37H45ClFN5O4 and a molecular weight of 678.25 g/mol. Its IUPAC name is (1S)-1-(4-chlorophenyl)-2-[2-fluoro-6-[methyl-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]-3-pyridinyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one.

Molecular Properties

Compound Name(1S)-1-(4-chlorophenyl)-2-[2-fluoro-6-[methyl-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]-3-pyridinyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one
PubChem CID58438127
Molecular FormulaC37H45ClFN5O4
Molecular Weight678.25 g/mol
Exact Mass677.31
IUPAC Name(1S)-1-(4-chlorophenyl)-2-[2-fluoro-6-[methyl-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]-3-pyridinyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one
SMILESCOc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)N(c1ccc(N(C)CC3CCC(N4CCN(C)C(=O)C4)CC3)nc1F)C(=O)C2
InChIInChI=1S/C37H45ClFN5O4/c1-23(2)48-32-20-29-26(18-31(32)47-5)19-34(45)44(36(29)25-8-10-27(38)11-9-25)30-14-15-33(40-37(30)39)42(4)21-24-6-12-28(13-7-24)43-17-16-41(3)35(46)22-43/h8-11,14-15,18,20,23-24,28,36H,6-7,12-13,16-17,19,21-22H2,1-5H3/t24?,28?,36-/m0/s1
InChIKeyMUNNWFBLWBFTRL-ZUWXBNTRSA-N
XLogP6.12
TPSA78.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.25
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze (1S)-1-(4-chlorophenyl)-2-[2-fluoro-6-[methyl-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]-3-pyridinyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-(4-chlorophenyl)-2-[2-fluoro-6-[methyl-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]-3-pyridinyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one?
The IUPAC name of (1S)-1-(4-chlorophenyl)-2-[2-fluoro-6-[methyl-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]-3-pyridinyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one (CID 58438127) is (1S)-1-(4-chlorophenyl)-2-[2-fluoro-6-[methyl-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]-3-pyridinyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one.
What is the SMILES notation for (1S)-1-(4-chlorophenyl)-2-[2-fluoro-6-[methyl-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]-3-pyridinyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one?
The canonical SMILES for (1S)-1-(4-chlorophenyl)-2-[2-fluoro-6-[methyl-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]-3-pyridinyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one is COc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)N(c1ccc(N(C)CC3CCC(N4CCN(C)C(=O)C4)CC3)nc1F)C(=O)C2.
What is the InChIKey of (1S)-1-(4-chlorophenyl)-2-[2-fluoro-6-[methyl-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]-3-pyridinyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one?
The InChIKey is MUNNWFBLWBFTRL-ZUWXBNTRSA-N. The full InChI is InChI=1S/C37H45ClFN5O4/c1-23(2)48-32-20-29-26(18-31(32)47-5)19-34(45)44(36(29)25-8-10-27(38)11-9-25)30-14-15-33(40-37(30)39)42(4)21-24-6-12-28(13-7-24)43-17-16-41(3)35(46)22-43/h8-11,14-15,18,20,23-24,28,36H,6-7,12-13,16-17,19,21-22H2,1-5H3/t24?,28?,36-/m0/s1.
What are the key properties of (1S)-1-(4-chlorophenyl)-2-[2-fluoro-6-[methyl-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]-3-pyridinyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one?
(1S)-1-(4-chlorophenyl)-2-[2-fluoro-6-[methyl-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]-3-pyridinyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one has a molecular weight of 678.25 g/mol, XLogP of 6.12, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(4-chlorophenyl)-2-[2-fluoro-6-[methyl-[[4-(4-methyl-3-oxopiperazin-1-yl)cyclohexyl]methyl]amino]-3-pyridinyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one is sourced from PubChem (CID 58438127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).