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

C29H29N3O5 — CID 124566310

IUPAC(3R)-6-methoxy-N-[2-(2-phenylmethoxyethoxy)-4-(1H-pyrazol-4-yl)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide
SMILESCOc1ccc2c(c1)C[C@@H](C(=O)Nc1ccc(-c3cn[nH]c3)cc1OCCOCc1ccccc1)CO2
InChIInChI=1S/C29H29N3O5/c1-34-25-8-10-27-22(14-25)13-23(19-37-27)29(33)32-26-9-7-21(24-16-30-31-17-24)15-28(26)36-12-11-35-18-20-5-3-2-4-6-20/h2-10,14-17,23H,11-13,18-19H2,1H3,(H,30,31)(H,32,33)/t23-/m1/s1
InChIKeyVHGAMTVYSYRAEE-HSZRJFAPSA-N
MW499.57 g/mol
LogP4.87
Rot. Bonds10

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

(3R)-6-methoxy-N-[2-(2-phenylmethoxyethoxy)-4-(1H-pyrazol-4-yl)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide (PubChem CID 124566310) has the molecular formula C29H29N3O5 and a molecular weight of 499.57 g/mol. Its IUPAC name is (3R)-6-methoxy-N-[2-(2-phenylmethoxyethoxy)-4-(1H-pyrazol-4-yl)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide.

Molecular Properties

Compound Name(3R)-6-methoxy-N-[2-(2-phenylmethoxyethoxy)-4-(1H-pyrazol-4-yl)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide
PubChem CID124566310
Molecular FormulaC29H29N3O5
Molecular Weight499.57 g/mol
Exact Mass499.21
IUPAC Name(3R)-6-methoxy-N-[2-(2-phenylmethoxyethoxy)-4-(1H-pyrazol-4-yl)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide
SMILESCOc1ccc2c(c1)C[C@@H](C(=O)Nc1ccc(-c3cn[nH]c3)cc1OCCOCc1ccccc1)CO2
InChIInChI=1S/C29H29N3O5/c1-34-25-8-10-27-22(14-25)13-23(19-37-27)29(33)32-26-9-7-21(24-16-30-31-17-24)15-28(26)36-12-11-35-18-20-5-3-2-4-6-20/h2-10,14-17,23H,11-13,18-19H2,1H3,(H,30,31)(H,32,33)/t23-/m1/s1
InChIKeyVHGAMTVYSYRAEE-HSZRJFAPSA-N
XLogP4.87
TPSA94.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.57
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(2-aminoethoxy)-4-(1H-pyrazol-4-yl)phenyl]-6-methoxy-3,4-dihydro-2H-chromene-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 117075809
(3S)-N-[2-[[(2S)-1-benzylpyrrolidin-2-yl]methoxy]-4-(1H-pyrazol-4-yl)phenyl]-6-methoxy-3,4-dihydro-2H-chromene-3-carboxamide
CID 124566166
(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-[3-(dimethylamino)phenoxy]-4-(1H-pyrazol-4-yl)phenyl]-6-methoxy-3,4-dihydro-2H-chromene-3-carboxamide
CID 124566168
(3R)-6-methoxy-N-[2-[(4-methoxyphenyl)methylsulfanyl]-4-(1H-pyrazol-4-yl)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 124566108
(3S)-6-methoxy-N-[2-[[(2S)-1-methylpiperidin-2-yl]methoxy]-4-(1H-pyrazol-4-yl)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 124566120
6-methoxy-N-[2-[(4-methoxyphenyl)methylcarbamoyl]-4-(1H-pyrazol-4-yl)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 117075857
6-methoxy-N-[2-(oxolan-2-ylmethoxy)-4-(1H-pyrazol-4-yl)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide;2,2,2-trifluoroacetic acid
CID 117077248
N-[2-(2-aminoethoxy)-4-(1H-pyrazol-4-yl)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 58310764
4-[2-[(6-methoxy-3,4-dihydro-2H-chromene-3-carbonyl)amino]-5-(1H-pyrazol-4-yl)phenoxy]piperidine-1-carboxylic acid
CID 123423770
3-[[2-[2-(dimethylamino)ethoxy]-4-(1H-pyrazol-4-yl)phenyl]carbamoyl]-3,4-dihydro-2H-chromene-6-carboxylic acid
CID 67238305
(3S)-N-[2-[2-(dimethylamino)ethylsulfanyl]-4-(1H-pyrazol-4-yl)phenyl]-6-methoxy-3,4-dihydro-2H-chromene-3-carboxamide
CID 124636170

Frequently Asked Questions

What is the IUPAC name of (3R)-6-methoxy-N-[2-(2-phenylmethoxyethoxy)-4-(1H-pyrazol-4-yl)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide?
The IUPAC name of (3R)-6-methoxy-N-[2-(2-phenylmethoxyethoxy)-4-(1H-pyrazol-4-yl)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide (CID 124566310) is (3R)-6-methoxy-N-[2-(2-phenylmethoxyethoxy)-4-(1H-pyrazol-4-yl)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide.
What is the SMILES notation for (3R)-6-methoxy-N-[2-(2-phenylmethoxyethoxy)-4-(1H-pyrazol-4-yl)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide?
The canonical SMILES for (3R)-6-methoxy-N-[2-(2-phenylmethoxyethoxy)-4-(1H-pyrazol-4-yl)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide is COc1ccc2c(c1)C[C@@H](C(=O)Nc1ccc(-c3cn[nH]c3)cc1OCCOCc1ccccc1)CO2.
What is the InChIKey of (3R)-6-methoxy-N-[2-(2-phenylmethoxyethoxy)-4-(1H-pyrazol-4-yl)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide?
The InChIKey is VHGAMTVYSYRAEE-HSZRJFAPSA-N. The full InChI is InChI=1S/C29H29N3O5/c1-34-25-8-10-27-22(14-25)13-23(19-37-27)29(33)32-26-9-7-21(24-16-30-31-17-24)15-28(26)36-12-11-35-18-20-5-3-2-4-6-20/h2-10,14-17,23H,11-13,18-19H2,1H3,(H,30,31)(H,32,33)/t23-/m1/s1.
What are the key properties of (3R)-6-methoxy-N-[2-(2-phenylmethoxyethoxy)-4-(1H-pyrazol-4-yl)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide?
(3R)-6-methoxy-N-[2-(2-phenylmethoxyethoxy)-4-(1H-pyrazol-4-yl)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide has a molecular weight of 499.57 g/mol, XLogP of 4.87, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-6-methoxy-N-[2-(2-phenylmethoxyethoxy)-4-(1H-pyrazol-4-yl)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide is sourced from PubChem (CID 124566310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).