(3S)-N-[2-[2-(dimethylamino)ethyl-methylamino]-4-pyridin-4-ylphenyl]-6-methoxy-3,4-dihydro-2H-chromene-3-carboxamide

C27H32N4O3 — CID 124566076

IUPAC(3S)-N-[2-[2-(dimethylamino)ethyl-methylamino]-4-pyridin-4-ylphenyl]-6-methoxy-3,4-dihydro-2H-chromene-3-carboxamide
SMILESCOc1ccc2c(c1)C[C@H](C(=O)Nc1ccc(-c3ccncc3)cc1N(C)CCN(C)C)CO2
InChIInChI=1S/C27H32N4O3/c1-30(2)13-14-31(3)25-17-20(19-9-11-28-12-10-19)5-7-24(25)29-27(32)22-15-21-16-23(33-4)6-8-26(21)34-18-22/h5-12,16-17,22H,13-15,18H2,1-4H3,(H,29,32)/t22-/m0/s1
InChIKeyWIBMSGZOJJGJMD-QFIPXVFZSA-N
MW460.58 g/mol
LogP3.94
Rot. Bonds8

About (3S)-N-[2-[2-(dimethylamino)ethyl-methylamino]-4-pyridin-4-ylphenyl]-6-methoxy-3,4-dihydro-2H-chromene-3-carboxamide

(3S)-N-[2-[2-(dimethylamino)ethyl-methylamino]-4-pyridin-4-ylphenyl]-6-methoxy-3,4-dihydro-2H-chromene-3-carboxamide (PubChem CID 124566076) has the molecular formula C27H32N4O3 and a molecular weight of 460.58 g/mol. Its IUPAC name is (3S)-N-[2-[2-(dimethylamino)ethyl-methylamino]-4-pyridin-4-ylphenyl]-6-methoxy-3,4-dihydro-2H-chromene-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[2-[2-(dimethylamino)ethyl-methylamino]-4-pyridin-4-ylphenyl]-6-methoxy-3,4-dihydro-2H-chromene-3-carboxamide
PubChem CID124566076
Molecular FormulaC27H32N4O3
Molecular Weight460.58 g/mol
Exact Mass460.25
IUPAC Name(3S)-N-[2-[2-(dimethylamino)ethyl-methylamino]-4-pyridin-4-ylphenyl]-6-methoxy-3,4-dihydro-2H-chromene-3-carboxamide
SMILESCOc1ccc2c(c1)C[C@H](C(=O)Nc1ccc(-c3ccncc3)cc1N(C)CCN(C)C)CO2
InChIInChI=1S/C27H32N4O3/c1-30(2)13-14-31(3)25-17-20(19-9-11-28-12-10-19)5-7-24(25)29-27(32)22-15-21-16-23(33-4)6-8-26(21)34-18-22/h5-12,16-17,22H,13-15,18H2,1-4H3,(H,29,32)/t22-/m0/s1
InChIKeyWIBMSGZOJJGJMD-QFIPXVFZSA-N
XLogP3.94
TPSA66.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.58
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

6-methoxy-N-[2-[methyl(2-morpholin-4-ylethyl)amino]-4-pyridin-4-ylphenyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 58310702
N-[2-[2-(dimethylamino)ethyl-methylamino]-4-(1H-pyrazol-4-yl)phenyl]-6-fluoro-3,4-dihydro-2H-chromene-3-carboxamide
CID 58310645
(3S)-N-[2-[2-(dimethylamino)ethylsulfanyl]-4-(1H-pyrazol-4-yl)phenyl]-6-methoxy-3,4-dihydro-2H-chromene-3-carboxamide
CID 124636170
6-methoxy-N-[4-pyridin-4-yl-2-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 117076566
(3R)-N-[2-[3-(dimethylamino)propoxy]-4-(5-methyl-1H-pyrazol-4-yl)phenyl]-6-methoxy-3,4-dihydro-2H-chromene-3-carboxamide
CID 124566085
N-[4-(2-aminopyrimidin-4-yl)-2-[2-(dimethylamino)-2-oxoethoxy]phenyl]-6-methoxy-3,4-dihydro-2H-chromene-3-carboxamide
CID 58310901
(3S)-N-(4-bromo-2-fluorophenyl)-6-methoxy-3,4-dihydro-2H-chromene-3-carboxamide
CID 92713276
N-[2-[2-(dimethylamino)ethoxy]-4-quinolin-4-ylphenyl]-6-methoxy-3,4-dihydro-2H-chromene-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 117077923
(3S)-6-methoxy-N-[4-(1H-pyrazol-4-yl)-2-pyridin-3-yloxyphenyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 124566182
(3S)-N-[2-[2-(dimethylamino)ethoxy]-5-fluoro-4-(1H-pyrazol-4-yl)phenyl]-6-methoxy-3,4-dihydro-2H-chromene-3-carboxamide
CID 124566172
N-[3-[2-(dimethylamino)ethoxy]-4-(1H-pyrazol-4-yl)phenyl]-6-methoxy-3,4-dihydro-2H-chromene-3-carboxamide
CID 58310770
(3R)-6-methoxy-N-[2-[(4-methoxyphenyl)methylsulfanyl]-4-(1H-pyrazol-4-yl)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 124566108

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[2-[2-(dimethylamino)ethyl-methylamino]-4-pyridin-4-ylphenyl]-6-methoxy-3,4-dihydro-2H-chromene-3-carboxamide?
The IUPAC name of (3S)-N-[2-[2-(dimethylamino)ethyl-methylamino]-4-pyridin-4-ylphenyl]-6-methoxy-3,4-dihydro-2H-chromene-3-carboxamide (CID 124566076) is (3S)-N-[2-[2-(dimethylamino)ethyl-methylamino]-4-pyridin-4-ylphenyl]-6-methoxy-3,4-dihydro-2H-chromene-3-carboxamide.
What is the SMILES notation for (3S)-N-[2-[2-(dimethylamino)ethyl-methylamino]-4-pyridin-4-ylphenyl]-6-methoxy-3,4-dihydro-2H-chromene-3-carboxamide?
The canonical SMILES for (3S)-N-[2-[2-(dimethylamino)ethyl-methylamino]-4-pyridin-4-ylphenyl]-6-methoxy-3,4-dihydro-2H-chromene-3-carboxamide is COc1ccc2c(c1)C[C@H](C(=O)Nc1ccc(-c3ccncc3)cc1N(C)CCN(C)C)CO2.
What is the InChIKey of (3S)-N-[2-[2-(dimethylamino)ethyl-methylamino]-4-pyridin-4-ylphenyl]-6-methoxy-3,4-dihydro-2H-chromene-3-carboxamide?
The InChIKey is WIBMSGZOJJGJMD-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H32N4O3/c1-30(2)13-14-31(3)25-17-20(19-9-11-28-12-10-19)5-7-24(25)29-27(32)22-15-21-16-23(33-4)6-8-26(21)34-18-22/h5-12,16-17,22H,13-15,18H2,1-4H3,(H,29,32)/t22-/m0/s1.
What are the key properties of (3S)-N-[2-[2-(dimethylamino)ethyl-methylamino]-4-pyridin-4-ylphenyl]-6-methoxy-3,4-dihydro-2H-chromene-3-carboxamide?
(3S)-N-[2-[2-(dimethylamino)ethyl-methylamino]-4-pyridin-4-ylphenyl]-6-methoxy-3,4-dihydro-2H-chromene-3-carboxamide has a molecular weight of 460.58 g/mol, XLogP of 3.94, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[2-[2-(dimethylamino)ethyl-methylamino]-4-pyridin-4-ylphenyl]-6-methoxy-3,4-dihydro-2H-chromene-3-carboxamide is sourced from PubChem (CID 124566076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).