N-[[(3S,4R)-3-(dimethylamino)-1-[(1-methylpyrrol-2-yl)methyl]piperidin-4-yl]methyl]cyclopropanecarboxamide

C18H30N4O — CID 91920939

IUPACN-[[(3S,4R)-3-(dimethylamino)-1-[(1-methylpyrrol-2-yl)methyl]piperidin-4-yl]methyl]cyclopropanecarboxamide
SMILESCN(C)[C@@H]1CN(Cc2cccn2C)CC[C@@H]1CNC(=O)C1CC1
InChIInChI=1S/C18H30N4O/c1-20(2)17-13-22(12-16-5-4-9-21(16)3)10-8-15(17)11-19-18(23)14-6-7-14/h4-5,9,14-15,17H,6-8,10-13H2,1-3H3,(H,19,23)/t15-,17-/m1/s1
InChIKeyGVMVRVVNTMDZGH-NVXWUHKLSA-N
MW318.46 g/mol
LogP1.30
Rot. Bonds6

About N-[[(3S,4R)-3-(dimethylamino)-1-[(1-methylpyrrol-2-yl)methyl]piperidin-4-yl]methyl]cyclopropanecarboxamide

N-[[(3S,4R)-3-(dimethylamino)-1-[(1-methylpyrrol-2-yl)methyl]piperidin-4-yl]methyl]cyclopropanecarboxamide (PubChem CID 91920939) has the molecular formula C18H30N4O and a molecular weight of 318.46 g/mol. Its IUPAC name is N-[[(3S,4R)-3-(dimethylamino)-1-[(1-methylpyrrol-2-yl)methyl]piperidin-4-yl]methyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[[(3S,4R)-3-(dimethylamino)-1-[(1-methylpyrrol-2-yl)methyl]piperidin-4-yl]methyl]cyclopropanecarboxamide
PubChem CID91920939
Molecular FormulaC18H30N4O
Molecular Weight318.46 g/mol
Exact Mass318.24
IUPAC NameN-[[(3S,4R)-3-(dimethylamino)-1-[(1-methylpyrrol-2-yl)methyl]piperidin-4-yl]methyl]cyclopropanecarboxamide
SMILESCN(C)[C@@H]1CN(Cc2cccn2C)CC[C@@H]1CNC(=O)C1CC1
InChIInChI=1S/C18H30N4O/c1-20(2)17-13-22(12-16-5-4-9-21(16)3)10-8-15(17)11-19-18(23)14-6-7-14/h4-5,9,14-15,17H,6-8,10-13H2,1-3H3,(H,19,23)/t15-,17-/m1/s1
InChIKeyGVMVRVVNTMDZGH-NVXWUHKLSA-N
XLogP1.30
TPSA40.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[(3S,4R)-3-(dimethylamino)-1-[(1-methylpyrrol-2-yl)methyl]piperidin-4-yl]methyl]cyclopropanecarboxamide?
The IUPAC name of N-[[(3S,4R)-3-(dimethylamino)-1-[(1-methylpyrrol-2-yl)methyl]piperidin-4-yl]methyl]cyclopropanecarboxamide (CID 91920939) is N-[[(3S,4R)-3-(dimethylamino)-1-[(1-methylpyrrol-2-yl)methyl]piperidin-4-yl]methyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[[(3S,4R)-3-(dimethylamino)-1-[(1-methylpyrrol-2-yl)methyl]piperidin-4-yl]methyl]cyclopropanecarboxamide?
The canonical SMILES for N-[[(3S,4R)-3-(dimethylamino)-1-[(1-methylpyrrol-2-yl)methyl]piperidin-4-yl]methyl]cyclopropanecarboxamide is CN(C)[C@@H]1CN(Cc2cccn2C)CC[C@@H]1CNC(=O)C1CC1.
What is the InChIKey of N-[[(3S,4R)-3-(dimethylamino)-1-[(1-methylpyrrol-2-yl)methyl]piperidin-4-yl]methyl]cyclopropanecarboxamide?
The InChIKey is GVMVRVVNTMDZGH-NVXWUHKLSA-N. The full InChI is InChI=1S/C18H30N4O/c1-20(2)17-13-22(12-16-5-4-9-21(16)3)10-8-15(17)11-19-18(23)14-6-7-14/h4-5,9,14-15,17H,6-8,10-13H2,1-3H3,(H,19,23)/t15-,17-/m1/s1.
What are the key properties of N-[[(3S,4R)-3-(dimethylamino)-1-[(1-methylpyrrol-2-yl)methyl]piperidin-4-yl]methyl]cyclopropanecarboxamide?
N-[[(3S,4R)-3-(dimethylamino)-1-[(1-methylpyrrol-2-yl)methyl]piperidin-4-yl]methyl]cyclopropanecarboxamide has a molecular weight of 318.46 g/mol, XLogP of 1.30, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S,4R)-3-(dimethylamino)-1-[(1-methylpyrrol-2-yl)methyl]piperidin-4-yl]methyl]cyclopropanecarboxamide is sourced from PubChem (CID 91920939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).