N,N-bis(1H-imidazol-2-ylmethyl)-1-[4-[[3-(thiophen-2-ylmethyl)-3,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]methanamine

C30H39N7S — CID 67500194

IUPACN,N-bis(1H-imidazol-2-ylmethyl)-1-[4-[[3-(thiophen-2-ylmethyl)-3,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]methanamine
SMILESc1csc(CN2CCC3(CCN(Cc4ccc(CN(Cc5ncc[nH]5)Cc5ncc[nH]5)cc4)CC3)CC2)c1
InChIInChI=1S/C30H39N7S/c1-2-27(38-19-1)22-36-17-9-30(10-18-36)7-15-35(16-8-30)20-25-3-5-26(6-4-25)21-37(23-28-31-11-12-32-28)24-29-33-13-14-34-29/h1-6,11-14,19H,7-10,15-18,20-24H2,(H,31,32)(H,33,34)
InChIKeyWYCRKRNWAYVEFF-UHFFFAOYSA-N
MW529.76 g/mol
LogP5.27
Rot. Bonds10

About N,N-bis(1H-imidazol-2-ylmethyl)-1-[4-[[3-(thiophen-2-ylmethyl)-3,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]methanamine

N,N-bis(1H-imidazol-2-ylmethyl)-1-[4-[[3-(thiophen-2-ylmethyl)-3,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]methanamine (PubChem CID 67500194) has the molecular formula C30H39N7S and a molecular weight of 529.76 g/mol. Its IUPAC name is N,N-bis(1H-imidazol-2-ylmethyl)-1-[4-[[3-(thiophen-2-ylmethyl)-3,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]methanamine.

Molecular Properties

Compound NameN,N-bis(1H-imidazol-2-ylmethyl)-1-[4-[[3-(thiophen-2-ylmethyl)-3,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]methanamine
PubChem CID67500194
Molecular FormulaC30H39N7S
Molecular Weight529.76 g/mol
Exact Mass529.30
IUPAC NameN,N-bis(1H-imidazol-2-ylmethyl)-1-[4-[[3-(thiophen-2-ylmethyl)-3,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]methanamine
SMILESc1csc(CN2CCC3(CCN(Cc4ccc(CN(Cc5ncc[nH]5)Cc5ncc[nH]5)cc4)CC3)CC2)c1
InChIInChI=1S/C30H39N7S/c1-2-27(38-19-1)22-36-17-9-30(10-18-36)7-15-35(16-8-30)20-25-3-5-26(6-4-25)21-37(23-28-31-11-12-32-28)24-29-33-13-14-34-29/h1-6,11-14,19H,7-10,15-18,20-24H2,(H,31,32)(H,33,34)
InChIKeyWYCRKRNWAYVEFF-UHFFFAOYSA-N
XLogP5.27
TPSA67.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.76
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N,N-bis(1H-imidazol-2-ylmethyl)-1-[4-[[3-(thiophen-2-ylmethyl)-3,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]methanamine?
The IUPAC name of N,N-bis(1H-imidazol-2-ylmethyl)-1-[4-[[3-(thiophen-2-ylmethyl)-3,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]methanamine (CID 67500194) is N,N-bis(1H-imidazol-2-ylmethyl)-1-[4-[[3-(thiophen-2-ylmethyl)-3,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]methanamine.
What is the SMILES notation for N,N-bis(1H-imidazol-2-ylmethyl)-1-[4-[[3-(thiophen-2-ylmethyl)-3,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]methanamine?
The canonical SMILES for N,N-bis(1H-imidazol-2-ylmethyl)-1-[4-[[3-(thiophen-2-ylmethyl)-3,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]methanamine is c1csc(CN2CCC3(CCN(Cc4ccc(CN(Cc5ncc[nH]5)Cc5ncc[nH]5)cc4)CC3)CC2)c1.
What is the InChIKey of N,N-bis(1H-imidazol-2-ylmethyl)-1-[4-[[3-(thiophen-2-ylmethyl)-3,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]methanamine?
The InChIKey is WYCRKRNWAYVEFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N7S/c1-2-27(38-19-1)22-36-17-9-30(10-18-36)7-15-35(16-8-30)20-25-3-5-26(6-4-25)21-37(23-28-31-11-12-32-28)24-29-33-13-14-34-29/h1-6,11-14,19H,7-10,15-18,20-24H2,(H,31,32)(H,33,34).
What are the key properties of N,N-bis(1H-imidazol-2-ylmethyl)-1-[4-[[3-(thiophen-2-ylmethyl)-3,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]methanamine?
N,N-bis(1H-imidazol-2-ylmethyl)-1-[4-[[3-(thiophen-2-ylmethyl)-3,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]methanamine has a molecular weight of 529.76 g/mol, XLogP of 5.27, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(1H-imidazol-2-ylmethyl)-1-[4-[[3-(thiophen-2-ylmethyl)-3,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]methanamine is sourced from PubChem (CID 67500194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).