N-(cyclopropylmethyl)-3-[(2R)-4-methoxy-1-[3-methoxy-4-(1H-pyrazol-4-yl)benzoyl]pyrrolidin-2-yl]benzamide

C27H30N4O4 — CID 118878829

IUPACN-(cyclopropylmethyl)-3-[(2R)-4-methoxy-1-[3-methoxy-4-(1H-pyrazol-4-yl)benzoyl]pyrrolidin-2-yl]benzamide
SMILESCOc1cc(C(=O)N2CC(OC)C[C@@H]2c2cccc(C(=O)NCC3CC3)c2)ccc1-c1cn[nH]c1
InChIInChI=1S/C27H30N4O4/c1-34-22-12-24(18-4-3-5-19(10-18)26(32)28-13-17-6-7-17)31(16-22)27(33)20-8-9-23(25(11-20)35-2)21-14-29-30-15-21/h3-5,8-11,14-15,17,22,24H,6-7,12-13,16H2,1-2H3,(H,28,32)(H,29,30)/t22?,24-/m1/s1
InChIKeyWHJXOZHNNWZUNL-SYIFMXBLSA-N
MW474.56 g/mol
LogP3.83
Rot. Bonds8

About N-(cyclopropylmethyl)-3-[(2R)-4-methoxy-1-[3-methoxy-4-(1H-pyrazol-4-yl)benzoyl]pyrrolidin-2-yl]benzamide

N-(cyclopropylmethyl)-3-[(2R)-4-methoxy-1-[3-methoxy-4-(1H-pyrazol-4-yl)benzoyl]pyrrolidin-2-yl]benzamide (PubChem CID 118878829) has the molecular formula C27H30N4O4 and a molecular weight of 474.56 g/mol. Its IUPAC name is N-(cyclopropylmethyl)-3-[(2R)-4-methoxy-1-[3-methoxy-4-(1H-pyrazol-4-yl)benzoyl]pyrrolidin-2-yl]benzamide.

Molecular Properties

Compound NameN-(cyclopropylmethyl)-3-[(2R)-4-methoxy-1-[3-methoxy-4-(1H-pyrazol-4-yl)benzoyl]pyrrolidin-2-yl]benzamide
PubChem CID118878829
Molecular FormulaC27H30N4O4
Molecular Weight474.56 g/mol
Exact Mass474.23
IUPAC NameN-(cyclopropylmethyl)-3-[(2R)-4-methoxy-1-[3-methoxy-4-(1H-pyrazol-4-yl)benzoyl]pyrrolidin-2-yl]benzamide
SMILESCOc1cc(C(=O)N2CC(OC)C[C@@H]2c2cccc(C(=O)NCC3CC3)c2)ccc1-c1cn[nH]c1
InChIInChI=1S/C27H30N4O4/c1-34-22-12-24(18-4-3-5-19(10-18)26(32)28-13-17-6-7-17)31(16-22)27(33)20-8-9-23(25(11-20)35-2)21-14-29-30-15-21/h3-5,8-11,14-15,17,22,24H,6-7,12-13,16H2,1-2H3,(H,28,32)(H,29,30)/t22?,24-/m1/s1
InChIKeyWHJXOZHNNWZUNL-SYIFMXBLSA-N
XLogP3.83
TPSA96.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.56
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(cyclopropylmethyl)-3-[(2R)-4-methoxy-1-[3-methoxy-4-(1H-pyrazol-4-yl)benzoyl]pyrrolidin-2-yl]benzamide?
The IUPAC name of N-(cyclopropylmethyl)-3-[(2R)-4-methoxy-1-[3-methoxy-4-(1H-pyrazol-4-yl)benzoyl]pyrrolidin-2-yl]benzamide (CID 118878829) is N-(cyclopropylmethyl)-3-[(2R)-4-methoxy-1-[3-methoxy-4-(1H-pyrazol-4-yl)benzoyl]pyrrolidin-2-yl]benzamide.
What is the SMILES notation for N-(cyclopropylmethyl)-3-[(2R)-4-methoxy-1-[3-methoxy-4-(1H-pyrazol-4-yl)benzoyl]pyrrolidin-2-yl]benzamide?
The canonical SMILES for N-(cyclopropylmethyl)-3-[(2R)-4-methoxy-1-[3-methoxy-4-(1H-pyrazol-4-yl)benzoyl]pyrrolidin-2-yl]benzamide is COc1cc(C(=O)N2CC(OC)C[C@@H]2c2cccc(C(=O)NCC3CC3)c2)ccc1-c1cn[nH]c1.
What is the InChIKey of N-(cyclopropylmethyl)-3-[(2R)-4-methoxy-1-[3-methoxy-4-(1H-pyrazol-4-yl)benzoyl]pyrrolidin-2-yl]benzamide?
The InChIKey is WHJXOZHNNWZUNL-SYIFMXBLSA-N. The full InChI is InChI=1S/C27H30N4O4/c1-34-22-12-24(18-4-3-5-19(10-18)26(32)28-13-17-6-7-17)31(16-22)27(33)20-8-9-23(25(11-20)35-2)21-14-29-30-15-21/h3-5,8-11,14-15,17,22,24H,6-7,12-13,16H2,1-2H3,(H,28,32)(H,29,30)/t22?,24-/m1/s1.
What are the key properties of N-(cyclopropylmethyl)-3-[(2R)-4-methoxy-1-[3-methoxy-4-(1H-pyrazol-4-yl)benzoyl]pyrrolidin-2-yl]benzamide?
N-(cyclopropylmethyl)-3-[(2R)-4-methoxy-1-[3-methoxy-4-(1H-pyrazol-4-yl)benzoyl]pyrrolidin-2-yl]benzamide has a molecular weight of 474.56 g/mol, XLogP of 3.83, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclopropylmethyl)-3-[(2R)-4-methoxy-1-[3-methoxy-4-(1H-pyrazol-4-yl)benzoyl]pyrrolidin-2-yl]benzamide is sourced from PubChem (CID 118878829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).