6-[(2-methylpyrazol-3-yl)amino]-4-oxo-N-[(1S,2R)-2-phenylcyclopropyl]spiro[3H-chromene-2,4'-piperidine]-1'-carboxamide

C27H29N5O3 — CID 44583350

IUPAC6-[(2-methylpyrazol-3-yl)amino]-4-oxo-N-[(1S,2R)-2-phenylcyclopropyl]spiro[3H-chromene-2,4'-piperidine]-1'-carboxamide
SMILESCn1nccc1Nc1ccc2c(c1)C(=O)CC1(CCN(C(=O)N[C@H]3C[C@@H]3c3ccccc3)CC1)O2
InChIInChI=1S/C27H29N5O3/c1-31-25(9-12-28-31)29-19-7-8-24-21(15-19)23(33)17-27(35-24)10-13-32(14-11-27)26(34)30-22-16-20(22)18-5-3-2-4-6-18/h2-9,12,15,20,22,29H,10-11,13-14,16-17H2,1H3,(H,30,34)/t20-,22+/m1/s1
InChIKeyRHJMBQWXWMOCDA-IRLDBZIGSA-N
MW471.56 g/mol
LogP4.23
Rot. Bonds4

About 6-[(2-methylpyrazol-3-yl)amino]-4-oxo-N-[(1S,2R)-2-phenylcyclopropyl]spiro[3H-chromene-2,4'-piperidine]-1'-carboxamide

6-[(2-methylpyrazol-3-yl)amino]-4-oxo-N-[(1S,2R)-2-phenylcyclopropyl]spiro[3H-chromene-2,4'-piperidine]-1'-carboxamide (PubChem CID 44583350) has the molecular formula C27H29N5O3 and a molecular weight of 471.56 g/mol. Its IUPAC name is 6-[(2-methylpyrazol-3-yl)amino]-4-oxo-N-[(1S,2R)-2-phenylcyclopropyl]spiro[3H-chromene-2,4'-piperidine]-1'-carboxamide.

Molecular Properties

Compound Name6-[(2-methylpyrazol-3-yl)amino]-4-oxo-N-[(1S,2R)-2-phenylcyclopropyl]spiro[3H-chromene-2,4'-piperidine]-1'-carboxamide
PubChem CID44583350
Molecular FormulaC27H29N5O3
Molecular Weight471.56 g/mol
Exact Mass471.23
IUPAC Name6-[(2-methylpyrazol-3-yl)amino]-4-oxo-N-[(1S,2R)-2-phenylcyclopropyl]spiro[3H-chromene-2,4'-piperidine]-1'-carboxamide
SMILESCn1nccc1Nc1ccc2c(c1)C(=O)CC1(CCN(C(=O)N[C@H]3C[C@@H]3c3ccccc3)CC1)O2
InChIInChI=1S/C27H29N5O3/c1-31-25(9-12-28-31)29-19-7-8-24-21(15-19)23(33)17-27(35-24)10-13-32(14-11-27)26(34)30-22-16-20(22)18-5-3-2-4-6-18/h2-9,12,15,20,22,29H,10-11,13-14,16-17H2,1H3,(H,30,34)/t20-,22+/m1/s1
InChIKeyRHJMBQWXWMOCDA-IRLDBZIGSA-N
XLogP4.23
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.56
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[(2-methylpyrazol-3-yl)amino]-4-oxo-N-[(1S,2R)-2-phenylcyclopropyl]spiro[3H-chromene-2,4'-piperidine]-1'-carboxamide?
The IUPAC name of 6-[(2-methylpyrazol-3-yl)amino]-4-oxo-N-[(1S,2R)-2-phenylcyclopropyl]spiro[3H-chromene-2,4'-piperidine]-1'-carboxamide (CID 44583350) is 6-[(2-methylpyrazol-3-yl)amino]-4-oxo-N-[(1S,2R)-2-phenylcyclopropyl]spiro[3H-chromene-2,4'-piperidine]-1'-carboxamide.
What is the SMILES notation for 6-[(2-methylpyrazol-3-yl)amino]-4-oxo-N-[(1S,2R)-2-phenylcyclopropyl]spiro[3H-chromene-2,4'-piperidine]-1'-carboxamide?
The canonical SMILES for 6-[(2-methylpyrazol-3-yl)amino]-4-oxo-N-[(1S,2R)-2-phenylcyclopropyl]spiro[3H-chromene-2,4'-piperidine]-1'-carboxamide is Cn1nccc1Nc1ccc2c(c1)C(=O)CC1(CCN(C(=O)N[C@H]3C[C@@H]3c3ccccc3)CC1)O2.
What is the InChIKey of 6-[(2-methylpyrazol-3-yl)amino]-4-oxo-N-[(1S,2R)-2-phenylcyclopropyl]spiro[3H-chromene-2,4'-piperidine]-1'-carboxamide?
The InChIKey is RHJMBQWXWMOCDA-IRLDBZIGSA-N. The full InChI is InChI=1S/C27H29N5O3/c1-31-25(9-12-28-31)29-19-7-8-24-21(15-19)23(33)17-27(35-24)10-13-32(14-11-27)26(34)30-22-16-20(22)18-5-3-2-4-6-18/h2-9,12,15,20,22,29H,10-11,13-14,16-17H2,1H3,(H,30,34)/t20-,22+/m1/s1.
What are the key properties of 6-[(2-methylpyrazol-3-yl)amino]-4-oxo-N-[(1S,2R)-2-phenylcyclopropyl]spiro[3H-chromene-2,4'-piperidine]-1'-carboxamide?
6-[(2-methylpyrazol-3-yl)amino]-4-oxo-N-[(1S,2R)-2-phenylcyclopropyl]spiro[3H-chromene-2,4'-piperidine]-1'-carboxamide has a molecular weight of 471.56 g/mol, XLogP of 4.23, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-methylpyrazol-3-yl)amino]-4-oxo-N-[(1S,2R)-2-phenylcyclopropyl]spiro[3H-chromene-2,4'-piperidine]-1'-carboxamide is sourced from PubChem (CID 44583350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).