N-[[1-(3-methylbutyl)pyrrol-2-yl]methyl]-1-[(8S)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-8-yl]methanamine

C18H28N4 — CID 97014505

IUPACN-[[1-(3-methylbutyl)pyrrol-2-yl]methyl]-1-[(8S)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-8-yl]methanamine
SMILESCC(C)CCn1cccc1CNC[C@@H]1CCCn2ccnc21
InChIInChI=1S/C18H28N4/c1-15(2)7-11-21-9-4-6-17(21)14-19-13-16-5-3-10-22-12-8-20-18(16)22/h4,6,8-9,12,15-16,19H,3,5,7,10-11,13-14H2,1-2H3/t16-/m0/s1
InChIKeyJPIYHGDWKHFPQJ-INIZCTEOSA-N
MW300.45 g/mol
LogP3.40
Rot. Bonds7

About N-[[1-(3-methylbutyl)pyrrol-2-yl]methyl]-1-[(8S)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-8-yl]methanamine

N-[[1-(3-methylbutyl)pyrrol-2-yl]methyl]-1-[(8S)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-8-yl]methanamine (PubChem CID 97014505) has the molecular formula C18H28N4 and a molecular weight of 300.45 g/mol. Its IUPAC name is N-[[1-(3-methylbutyl)pyrrol-2-yl]methyl]-1-[(8S)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-8-yl]methanamine.

Molecular Properties

Compound NameN-[[1-(3-methylbutyl)pyrrol-2-yl]methyl]-1-[(8S)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-8-yl]methanamine
PubChem CID97014505
Molecular FormulaC18H28N4
Molecular Weight300.45 g/mol
Exact Mass300.23
IUPAC NameN-[[1-(3-methylbutyl)pyrrol-2-yl]methyl]-1-[(8S)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-8-yl]methanamine
SMILESCC(C)CCn1cccc1CNC[C@@H]1CCCn2ccnc21
InChIInChI=1S/C18H28N4/c1-15(2)7-11-21-9-4-6-17(21)14-19-13-16-5-3-10-22-12-8-20-18(16)22/h4,6,8-9,12,15-16,19H,3,5,7,10-11,13-14H2,1-2H3/t16-/m0/s1
InChIKeyJPIYHGDWKHFPQJ-INIZCTEOSA-N
XLogP3.40
TPSA34.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.45
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[1-(3-methylbutyl)pyrrol-2-yl]methyl]-1-[(8S)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-8-yl]methanamine?
The IUPAC name of N-[[1-(3-methylbutyl)pyrrol-2-yl]methyl]-1-[(8S)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-8-yl]methanamine (CID 97014505) is N-[[1-(3-methylbutyl)pyrrol-2-yl]methyl]-1-[(8S)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-8-yl]methanamine.
What is the SMILES notation for N-[[1-(3-methylbutyl)pyrrol-2-yl]methyl]-1-[(8S)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-8-yl]methanamine?
The canonical SMILES for N-[[1-(3-methylbutyl)pyrrol-2-yl]methyl]-1-[(8S)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-8-yl]methanamine is CC(C)CCn1cccc1CNC[C@@H]1CCCn2ccnc21.
What is the InChIKey of N-[[1-(3-methylbutyl)pyrrol-2-yl]methyl]-1-[(8S)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-8-yl]methanamine?
The InChIKey is JPIYHGDWKHFPQJ-INIZCTEOSA-N. The full InChI is InChI=1S/C18H28N4/c1-15(2)7-11-21-9-4-6-17(21)14-19-13-16-5-3-10-22-12-8-20-18(16)22/h4,6,8-9,12,15-16,19H,3,5,7,10-11,13-14H2,1-2H3/t16-/m0/s1.
What are the key properties of N-[[1-(3-methylbutyl)pyrrol-2-yl]methyl]-1-[(8S)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-8-yl]methanamine?
N-[[1-(3-methylbutyl)pyrrol-2-yl]methyl]-1-[(8S)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-8-yl]methanamine has a molecular weight of 300.45 g/mol, XLogP of 3.40, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(3-methylbutyl)pyrrol-2-yl]methyl]-1-[(8S)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-8-yl]methanamine is sourced from PubChem (CID 97014505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).