ethyl 6-[[(1S)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]pyridine-3-carboxylate

C39H37ClFN9O5 — CID 118227753

IUPACethyl 6-[[(1S)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]pyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(NC(=O)[C@@H]2c3cccc(-c4ccc(C(=O)NCCN(C)C)cc4)c3CCN2C(=O)/C=C/c2c(-n3cnnn3)ccc(Cl)c2F)nc1
InChIInChI=1S/C39H37ClFN9O5/c1-4-55-39(54)26-12-16-33(43-22-26)45-38(53)36-29-7-5-6-27(24-8-10-25(11-9-24)37(52)42-19-21-48(2)3)28(29)18-20-49(36)34(51)17-13-30-32(50-23-44-46-47-50)15-14-31(40)35(30)41/h5-17,22-23,36H,4,18-21H2,1-3H3,(H,42,52)(H,43,45,53)/b17-13+/t36-/m0/s1
InChIKeyLNIRPKBKXRHXHC-XKKBXHJOSA-N
MW766.23 g/mol
LogP4.76
Rot. Bonds12

About ethyl 6-[[(1S)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]pyridine-3-carboxylate

ethyl 6-[[(1S)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]pyridine-3-carboxylate (PubChem CID 118227753) has the molecular formula C39H37ClFN9O5 and a molecular weight of 766.23 g/mol. Its IUPAC name is ethyl 6-[[(1S)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-[[(1S)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]pyridine-3-carboxylate
PubChem CID118227753
Molecular FormulaC39H37ClFN9O5
Molecular Weight766.23 g/mol
Exact Mass765.26
IUPAC Nameethyl 6-[[(1S)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]pyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(NC(=O)[C@@H]2c3cccc(-c4ccc(C(=O)NCCN(C)C)cc4)c3CCN2C(=O)/C=C/c2c(-n3cnnn3)ccc(Cl)c2F)nc1
InChIInChI=1S/C39H37ClFN9O5/c1-4-55-39(54)26-12-16-33(43-22-26)45-38(53)36-29-7-5-6-27(24-8-10-25(11-9-24)37(52)42-19-21-48(2)3)28(29)18-20-49(36)34(51)17-13-30-32(50-23-44-46-47-50)15-14-31(40)35(30)41/h5-17,22-23,36H,4,18-21H2,1-3H3,(H,42,52)(H,43,45,53)/b17-13+/t36-/m0/s1
InChIKeyLNIRPKBKXRHXHC-XKKBXHJOSA-N
XLogP4.76
TPSA164.54 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500766.23
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl 6-[[(1S)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]pyridine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[[(1S)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]pyridine-3-carboxylate?
The IUPAC name of ethyl 6-[[(1S)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]pyridine-3-carboxylate (CID 118227753) is ethyl 6-[[(1S)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-[[(1S)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]pyridine-3-carboxylate?
The canonical SMILES for ethyl 6-[[(1S)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]pyridine-3-carboxylate is CCOC(=O)c1ccc(NC(=O)[C@@H]2c3cccc(-c4ccc(C(=O)NCCN(C)C)cc4)c3CCN2C(=O)/C=C/c2c(-n3cnnn3)ccc(Cl)c2F)nc1.
What is the InChIKey of ethyl 6-[[(1S)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]pyridine-3-carboxylate?
The InChIKey is LNIRPKBKXRHXHC-XKKBXHJOSA-N. The full InChI is InChI=1S/C39H37ClFN9O5/c1-4-55-39(54)26-12-16-33(43-22-26)45-38(53)36-29-7-5-6-27(24-8-10-25(11-9-24)37(52)42-19-21-48(2)3)28(29)18-20-49(36)34(51)17-13-30-32(50-23-44-46-47-50)15-14-31(40)35(30)41/h5-17,22-23,36H,4,18-21H2,1-3H3,(H,42,52)(H,43,45,53)/b17-13+/t36-/m0/s1.
What are the key properties of ethyl 6-[[(1S)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]pyridine-3-carboxylate?
ethyl 6-[[(1S)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]pyridine-3-carboxylate has a molecular weight of 766.23 g/mol, XLogP of 4.76, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[[(1S)-2-[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]pyridine-3-carboxylate is sourced from PubChem (CID 118227753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).