N-[[4-[(8-cyclohexyl-2,8-diazaspiro[4.5]decan-2-yl)methyl]phenyl]methyl]-N-ethyl-3-(1H-imidazol-2-yl)-2-(1H-imidazol-2-ylmethyl)propan-1-amine

C34H51N7 — CID 123794490

IUPACN-[[4-[(8-cyclohexyl-2,8-diazaspiro[4.5]decan-2-yl)methyl]phenyl]methyl]-N-ethyl-3-(1H-imidazol-2-yl)-2-(1H-imidazol-2-ylmethyl)propan-1-amine
SMILESCCN(Cc1ccc(CN2CCC3(CCN(C4CCCCC4)CC3)C2)cc1)CC(Cc1ncc[nH]1)Cc1ncc[nH]1
InChIInChI=1S/C34H51N7/c1-2-39(26-30(22-32-35-15-16-36-32)23-33-37-17-18-38-33)24-28-8-10-29(11-9-28)25-40-19-12-34(27-40)13-20-41(21-14-34)31-6-4-3-5-7-31/h8-11,15-18,30-31H,2-7,12-14,19-27H2,1H3,(H,35,36)(H,37,38)
InChIKeyUFRCWOVOQHAYEE-UHFFFAOYSA-N
MW557.83 g/mol
LogP5.68
Rot. Bonds12

About N-[[4-[(8-cyclohexyl-2,8-diazaspiro[4.5]decan-2-yl)methyl]phenyl]methyl]-N-ethyl-3-(1H-imidazol-2-yl)-2-(1H-imidazol-2-ylmethyl)propan-1-amine

N-[[4-[(8-cyclohexyl-2,8-diazaspiro[4.5]decan-2-yl)methyl]phenyl]methyl]-N-ethyl-3-(1H-imidazol-2-yl)-2-(1H-imidazol-2-ylmethyl)propan-1-amine (PubChem CID 123794490) has the molecular formula C34H51N7 and a molecular weight of 557.83 g/mol. Its IUPAC name is N-[[4-[(8-cyclohexyl-2,8-diazaspiro[4.5]decan-2-yl)methyl]phenyl]methyl]-N-ethyl-3-(1H-imidazol-2-yl)-2-(1H-imidazol-2-ylmethyl)propan-1-amine.

Molecular Properties

Compound NameN-[[4-[(8-cyclohexyl-2,8-diazaspiro[4.5]decan-2-yl)methyl]phenyl]methyl]-N-ethyl-3-(1H-imidazol-2-yl)-2-(1H-imidazol-2-ylmethyl)propan-1-amine
PubChem CID123794490
Molecular FormulaC34H51N7
Molecular Weight557.83 g/mol
Exact Mass557.42
IUPAC NameN-[[4-[(8-cyclohexyl-2,8-diazaspiro[4.5]decan-2-yl)methyl]phenyl]methyl]-N-ethyl-3-(1H-imidazol-2-yl)-2-(1H-imidazol-2-ylmethyl)propan-1-amine
SMILESCCN(Cc1ccc(CN2CCC3(CCN(C4CCCCC4)CC3)C2)cc1)CC(Cc1ncc[nH]1)Cc1ncc[nH]1
InChIInChI=1S/C34H51N7/c1-2-39(26-30(22-32-35-15-16-36-32)23-33-37-17-18-38-33)24-28-8-10-29(11-9-28)25-40-19-12-34(27-40)13-20-41(21-14-34)31-6-4-3-5-7-31/h8-11,15-18,30-31H,2-7,12-14,19-27H2,1H3,(H,35,36)(H,37,38)
InChIKeyUFRCWOVOQHAYEE-UHFFFAOYSA-N
XLogP5.68
TPSA67.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.83
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[(8-cyclohexyl-2,8-diazaspiro[4.5]decan-2-yl)methyl]phenyl]methyl]-N-ethyl-3-(1H-imidazol-2-yl)-2-(1H-imidazol-2-ylmethyl)propan-1-amine?
The IUPAC name of N-[[4-[(8-cyclohexyl-2,8-diazaspiro[4.5]decan-2-yl)methyl]phenyl]methyl]-N-ethyl-3-(1H-imidazol-2-yl)-2-(1H-imidazol-2-ylmethyl)propan-1-amine (CID 123794490) is N-[[4-[(8-cyclohexyl-2,8-diazaspiro[4.5]decan-2-yl)methyl]phenyl]methyl]-N-ethyl-3-(1H-imidazol-2-yl)-2-(1H-imidazol-2-ylmethyl)propan-1-amine.
What is the SMILES notation for N-[[4-[(8-cyclohexyl-2,8-diazaspiro[4.5]decan-2-yl)methyl]phenyl]methyl]-N-ethyl-3-(1H-imidazol-2-yl)-2-(1H-imidazol-2-ylmethyl)propan-1-amine?
The canonical SMILES for N-[[4-[(8-cyclohexyl-2,8-diazaspiro[4.5]decan-2-yl)methyl]phenyl]methyl]-N-ethyl-3-(1H-imidazol-2-yl)-2-(1H-imidazol-2-ylmethyl)propan-1-amine is CCN(Cc1ccc(CN2CCC3(CCN(C4CCCCC4)CC3)C2)cc1)CC(Cc1ncc[nH]1)Cc1ncc[nH]1.
What is the InChIKey of N-[[4-[(8-cyclohexyl-2,8-diazaspiro[4.5]decan-2-yl)methyl]phenyl]methyl]-N-ethyl-3-(1H-imidazol-2-yl)-2-(1H-imidazol-2-ylmethyl)propan-1-amine?
The InChIKey is UFRCWOVOQHAYEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H51N7/c1-2-39(26-30(22-32-35-15-16-36-32)23-33-37-17-18-38-33)24-28-8-10-29(11-9-28)25-40-19-12-34(27-40)13-20-41(21-14-34)31-6-4-3-5-7-31/h8-11,15-18,30-31H,2-7,12-14,19-27H2,1H3,(H,35,36)(H,37,38).
What are the key properties of N-[[4-[(8-cyclohexyl-2,8-diazaspiro[4.5]decan-2-yl)methyl]phenyl]methyl]-N-ethyl-3-(1H-imidazol-2-yl)-2-(1H-imidazol-2-ylmethyl)propan-1-amine?
N-[[4-[(8-cyclohexyl-2,8-diazaspiro[4.5]decan-2-yl)methyl]phenyl]methyl]-N-ethyl-3-(1H-imidazol-2-yl)-2-(1H-imidazol-2-ylmethyl)propan-1-amine has a molecular weight of 557.83 g/mol, XLogP of 5.68, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(8-cyclohexyl-2,8-diazaspiro[4.5]decan-2-yl)methyl]phenyl]methyl]-N-ethyl-3-(1H-imidazol-2-yl)-2-(1H-imidazol-2-ylmethyl)propan-1-amine is sourced from PubChem (CID 123794490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).