N-[(4S)-9-[(4-cyanophenyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]cyclopropanecarboxamide

C21H27N3O2 — CID 98897002

IUPACN-[(4S)-9-[(4-cyanophenyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]cyclopropanecarboxamide
SMILESN#Cc1ccc(CN2CCC3(CC2)C[C@@H](NC(=O)C2CC2)CCO3)cc1
InChIInChI=1S/C21H27N3O2/c22-14-16-1-3-17(4-2-16)15-24-10-8-21(9-11-24)13-19(7-12-26-21)23-20(25)18-5-6-18/h1-4,18-19H,5-13,15H2,(H,23,25)/t19-/m0/s1
InChIKeyMYBOUNDRXCMIKA-IBGZPJMESA-N
MW353.47 g/mol
LogP2.60
Rot. Bonds4

About N-[(4S)-9-[(4-cyanophenyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]cyclopropanecarboxamide

N-[(4S)-9-[(4-cyanophenyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]cyclopropanecarboxamide (PubChem CID 98897002) has the molecular formula C21H27N3O2 and a molecular weight of 353.47 g/mol. Its IUPAC name is N-[(4S)-9-[(4-cyanophenyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[(4S)-9-[(4-cyanophenyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]cyclopropanecarboxamide
PubChem CID98897002
Molecular FormulaC21H27N3O2
Molecular Weight353.47 g/mol
Exact Mass353.21
IUPAC NameN-[(4S)-9-[(4-cyanophenyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]cyclopropanecarboxamide
SMILESN#Cc1ccc(CN2CCC3(CC2)C[C@@H](NC(=O)C2CC2)CCO3)cc1
InChIInChI=1S/C21H27N3O2/c22-14-16-1-3-17(4-2-16)15-24-10-8-21(9-11-24)13-19(7-12-26-21)23-20(25)18-5-6-18/h1-4,18-19H,5-13,15H2,(H,23,25)/t19-/m0/s1
InChIKeyMYBOUNDRXCMIKA-IBGZPJMESA-N
XLogP2.60
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[4-(dimethylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methyl]benzonitrile
CID 131640622
N-[(4R)-9-[(3-methyl-2-pyridinyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]cyclopropanecarboxamide
CID 98897720
3-[9-[(3-cyano-4-fluorophenyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]-1,1-dimethylurea
CID 133141859
1-[(4-cyanophenyl)methyl]-N-(oxan-4-yl)piperidine-3-carboxamide
CID 165431625
N-[9-[(3-methyl-2-pyridinyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]cyclopropanecarboxamide;bis(2,2,2-trifluoroacetic acid)
CID 155853896
(3S)-1-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-N-cyclopropylpiperidine-3-carboxamide
CID 95551898
3-[9-[(2-chlorophenyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]-1,1-dimethylurea
CID 131661376
4-[(1,9-dioxaspiro[5.5]undecan-4-ylamino)methyl]benzonitrile
CID 79902616
N-[9-(3,5-dimethylbenzoyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]cyclopropanecarboxamide
CID 131680205
1,1-dimethyl-3-[(4S)-9-(pyridin-3-ylmethyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]urea
CID 98897243
1-[(4-cyanophenyl)methyl]piperidine-4-carboxylic acid;hydrochloride
CID 71432530
1,1-dimethyl-3-[(5R,9S)-2-(pyridin-4-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-9-yl]urea
CID 97476683

Frequently Asked Questions

What is the IUPAC name of N-[(4S)-9-[(4-cyanophenyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]cyclopropanecarboxamide?
The IUPAC name of N-[(4S)-9-[(4-cyanophenyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]cyclopropanecarboxamide (CID 98897002) is N-[(4S)-9-[(4-cyanophenyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[(4S)-9-[(4-cyanophenyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[(4S)-9-[(4-cyanophenyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]cyclopropanecarboxamide is N#Cc1ccc(CN2CCC3(CC2)C[C@@H](NC(=O)C2CC2)CCO3)cc1.
What is the InChIKey of N-[(4S)-9-[(4-cyanophenyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]cyclopropanecarboxamide?
The InChIKey is MYBOUNDRXCMIKA-IBGZPJMESA-N. The full InChI is InChI=1S/C21H27N3O2/c22-14-16-1-3-17(4-2-16)15-24-10-8-21(9-11-24)13-19(7-12-26-21)23-20(25)18-5-6-18/h1-4,18-19H,5-13,15H2,(H,23,25)/t19-/m0/s1.
What are the key properties of N-[(4S)-9-[(4-cyanophenyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]cyclopropanecarboxamide?
N-[(4S)-9-[(4-cyanophenyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]cyclopropanecarboxamide has a molecular weight of 353.47 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S)-9-[(4-cyanophenyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]cyclopropanecarboxamide is sourced from PubChem (CID 98897002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).