(3S)-N-[2-[2-(dimethylamino)ethoxy]-4-(1H-pyrazol-4-yl)phenyl]-6-methoxy-3,4-dihydro-2H-chromene-3-carboxamide

C24H28N4O4 — CID 66577033

IUPAC(3S)-N-[2-[2-(dimethylamino)ethoxy]-4-(1H-pyrazol-4-yl)phenyl]-6-methoxy-3,4-dihydro-2H-chromene-3-carboxamide
SMILESCOc1ccc2c(c1)C[C@H](C(=O)Nc1ccc(-c3cn[nH]c3)cc1OCCN(C)C)CO2
InChIInChI=1S/C24H28N4O4/c1-28(2)8-9-31-23-12-16(19-13-25-26-14-19)4-6-21(23)27-24(29)18-10-17-11-20(30-3)5-7-22(17)32-15-18/h4-7,11-14,18H,8-10,15H2,1-3H3,(H,25,26)(H,27,29)/t18-/m0/s1
InChIKeyROFMCPHQNWGXGE-SFHVURJKSA-N
MW436.51 g/mol
LogP3.22
Rot. Bonds8

About (3S)-N-[2-[2-(dimethylamino)ethoxy]-4-(1H-pyrazol-4-yl)phenyl]-6-methoxy-3,4-dihydro-2H-chromene-3-carboxamide

(3S)-N-[2-[2-(dimethylamino)ethoxy]-4-(1H-pyrazol-4-yl)phenyl]-6-methoxy-3,4-dihydro-2H-chromene-3-carboxamide (PubChem CID 66577033) has the molecular formula C24H28N4O4 and a molecular weight of 436.51 g/mol. Its IUPAC name is (3S)-N-[2-[2-(dimethylamino)ethoxy]-4-(1H-pyrazol-4-yl)phenyl]-6-methoxy-3,4-dihydro-2H-chromene-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[2-[2-(dimethylamino)ethoxy]-4-(1H-pyrazol-4-yl)phenyl]-6-methoxy-3,4-dihydro-2H-chromene-3-carboxamide
PubChem CID66577033
Molecular FormulaC24H28N4O4
Molecular Weight436.51 g/mol
Exact Mass436.21
IUPAC Name(3S)-N-[2-[2-(dimethylamino)ethoxy]-4-(1H-pyrazol-4-yl)phenyl]-6-methoxy-3,4-dihydro-2H-chromene-3-carboxamide
SMILESCOc1ccc2c(c1)C[C@H](C(=O)Nc1ccc(-c3cn[nH]c3)cc1OCCN(C)C)CO2
InChIInChI=1S/C24H28N4O4/c1-28(2)8-9-31-23-12-16(19-13-25-26-14-19)4-6-21(23)27-24(29)18-10-17-11-20(30-3)5-7-22(17)32-15-18/h4-7,11-14,18H,8-10,15H2,1-3H3,(H,25,26)(H,27,29)/t18-/m0/s1
InChIKeyROFMCPHQNWGXGE-SFHVURJKSA-N
XLogP3.22
TPSA88.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-[2-[2-(dimethylamino)ethoxy]-4-(1H-pyrazol-4-yl)phenyl]-6-methoxy-3,4-dihydro-2H-chromene-3-carboxamide?
The IUPAC name of (3S)-N-[2-[2-(dimethylamino)ethoxy]-4-(1H-pyrazol-4-yl)phenyl]-6-methoxy-3,4-dihydro-2H-chromene-3-carboxamide (CID 66577033) is (3S)-N-[2-[2-(dimethylamino)ethoxy]-4-(1H-pyrazol-4-yl)phenyl]-6-methoxy-3,4-dihydro-2H-chromene-3-carboxamide.
What is the SMILES notation for (3S)-N-[2-[2-(dimethylamino)ethoxy]-4-(1H-pyrazol-4-yl)phenyl]-6-methoxy-3,4-dihydro-2H-chromene-3-carboxamide?
The canonical SMILES for (3S)-N-[2-[2-(dimethylamino)ethoxy]-4-(1H-pyrazol-4-yl)phenyl]-6-methoxy-3,4-dihydro-2H-chromene-3-carboxamide is COc1ccc2c(c1)C[C@H](C(=O)Nc1ccc(-c3cn[nH]c3)cc1OCCN(C)C)CO2.
What is the InChIKey of (3S)-N-[2-[2-(dimethylamino)ethoxy]-4-(1H-pyrazol-4-yl)phenyl]-6-methoxy-3,4-dihydro-2H-chromene-3-carboxamide?
The InChIKey is ROFMCPHQNWGXGE-SFHVURJKSA-N. The full InChI is InChI=1S/C24H28N4O4/c1-28(2)8-9-31-23-12-16(19-13-25-26-14-19)4-6-21(23)27-24(29)18-10-17-11-20(30-3)5-7-22(17)32-15-18/h4-7,11-14,18H,8-10,15H2,1-3H3,(H,25,26)(H,27,29)/t18-/m0/s1.
What are the key properties of (3S)-N-[2-[2-(dimethylamino)ethoxy]-4-(1H-pyrazol-4-yl)phenyl]-6-methoxy-3,4-dihydro-2H-chromene-3-carboxamide?
(3S)-N-[2-[2-(dimethylamino)ethoxy]-4-(1H-pyrazol-4-yl)phenyl]-6-methoxy-3,4-dihydro-2H-chromene-3-carboxamide has a molecular weight of 436.51 g/mol, XLogP of 3.22, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[2-[2-(dimethylamino)ethoxy]-4-(1H-pyrazol-4-yl)phenyl]-6-methoxy-3,4-dihydro-2H-chromene-3-carboxamide is sourced from PubChem (CID 66577033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).