(1S,4R)-2-propan-2-yl-5-[3-(1-propan-2-ylpiperidin-4-yl)propyl]-2,5-diazabicyclo[2.2.1]heptane

C19H37N3 — CID 155702570

IUPAC(1S,4R)-2-propan-2-yl-5-[3-(1-propan-2-ylpiperidin-4-yl)propyl]-2,5-diazabicyclo[2.2.1]heptane
SMILESCC(C)N1CCC(CCCN2C[C@@H]3C[C@@H]2CN3C(C)C)CC1
InChIInChI=1S/C19H37N3/c1-15(2)20-10-7-17(8-11-20)6-5-9-21-13-19-12-18(21)14-22(19)16(3)4/h15-19H,5-14H2,1-4H3/t18-,19+/m1/s1
InChIKeyJIGGNPSTQKFLOP-MOPGFXCFSA-N
MW307.53 g/mol
LogP3.05
Rot. Bonds6

About (1S,4R)-2-propan-2-yl-5-[3-(1-propan-2-ylpiperidin-4-yl)propyl]-2,5-diazabicyclo[2.2.1]heptane

(1S,4R)-2-propan-2-yl-5-[3-(1-propan-2-ylpiperidin-4-yl)propyl]-2,5-diazabicyclo[2.2.1]heptane (PubChem CID 155702570) has the molecular formula C19H37N3 and a molecular weight of 307.53 g/mol. Its IUPAC name is (1S,4R)-2-propan-2-yl-5-[3-(1-propan-2-ylpiperidin-4-yl)propyl]-2,5-diazabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1S,4R)-2-propan-2-yl-5-[3-(1-propan-2-ylpiperidin-4-yl)propyl]-2,5-diazabicyclo[2.2.1]heptane
PubChem CID155702570
Molecular FormulaC19H37N3
Molecular Weight307.53 g/mol
Exact Mass307.30
IUPAC Name(1S,4R)-2-propan-2-yl-5-[3-(1-propan-2-ylpiperidin-4-yl)propyl]-2,5-diazabicyclo[2.2.1]heptane
SMILESCC(C)N1CCC(CCCN2C[C@@H]3C[C@@H]2CN3C(C)C)CC1
InChIInChI=1S/C19H37N3/c1-15(2)20-10-7-17(8-11-20)6-5-9-21-13-19-12-18(21)14-22(19)16(3)4/h15-19H,5-14H2,1-4H3/t18-,19+/m1/s1
InChIKeyJIGGNPSTQKFLOP-MOPGFXCFSA-N
XLogP3.05
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.53
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-methyl-4-[3-(1-propan-2-ylpiperidin-4-yl)propyl]piperazine
CID 155184379
ethane;1-methyl-4-[3-(1-propan-2-ylpiperidin-4-yl)propyl]piperazine
CID 155702616
4-octyl-1-propan-2-ylpiperidine
CID 167231286
N-methyl-N-propan-2-yl-3-(1-propan-2-ylpiperidin-4-yl)propan-1-amine
CID 170195980
3-(1-propan-2-ylazepan-4-yl)propan-1-ol
CID 146561520
3-propan-2-yl-6-[(1-propan-2-ylpiperidin-4-yl)methyl]-3,6-diazabicyclo[3.2.1]octane
CID 167417926
2-methyl-5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptane
CID 18731886
2-methyl-4-[2-(1-propan-2-ylpiperidin-4-yl)ethyl]-1-propylpiperazine
CID 166466780
3-pentyl-1-propan-2-ylpyrrolidine
CID 145194112
[methyl-[3-(1-propan-2-ylpiperidin-4-yl)propyl]amino]methanethiol
CID 170057835
(2S)-4-propan-2-yl-1-[3-(4-propan-2-yloxycyclohexyl)propyl]-2-(trifluoromethyl)piperazine
CID 170372986
4-ethyl-1-[2-(1-propan-2-ylpiperidin-4-yl)ethyl]piperidine
CID 158397131

Frequently Asked Questions

What is the IUPAC name of (1S,4R)-2-propan-2-yl-5-[3-(1-propan-2-ylpiperidin-4-yl)propyl]-2,5-diazabicyclo[2.2.1]heptane?
The IUPAC name of (1S,4R)-2-propan-2-yl-5-[3-(1-propan-2-ylpiperidin-4-yl)propyl]-2,5-diazabicyclo[2.2.1]heptane (CID 155702570) is (1S,4R)-2-propan-2-yl-5-[3-(1-propan-2-ylpiperidin-4-yl)propyl]-2,5-diazabicyclo[2.2.1]heptane.
What is the SMILES notation for (1S,4R)-2-propan-2-yl-5-[3-(1-propan-2-ylpiperidin-4-yl)propyl]-2,5-diazabicyclo[2.2.1]heptane?
The canonical SMILES for (1S,4R)-2-propan-2-yl-5-[3-(1-propan-2-ylpiperidin-4-yl)propyl]-2,5-diazabicyclo[2.2.1]heptane is CC(C)N1CCC(CCCN2C[C@@H]3C[C@@H]2CN3C(C)C)CC1.
What is the InChIKey of (1S,4R)-2-propan-2-yl-5-[3-(1-propan-2-ylpiperidin-4-yl)propyl]-2,5-diazabicyclo[2.2.1]heptane?
The InChIKey is JIGGNPSTQKFLOP-MOPGFXCFSA-N. The full InChI is InChI=1S/C19H37N3/c1-15(2)20-10-7-17(8-11-20)6-5-9-21-13-19-12-18(21)14-22(19)16(3)4/h15-19H,5-14H2,1-4H3/t18-,19+/m1/s1.
What are the key properties of (1S,4R)-2-propan-2-yl-5-[3-(1-propan-2-ylpiperidin-4-yl)propyl]-2,5-diazabicyclo[2.2.1]heptane?
(1S,4R)-2-propan-2-yl-5-[3-(1-propan-2-ylpiperidin-4-yl)propyl]-2,5-diazabicyclo[2.2.1]heptane has a molecular weight of 307.53 g/mol, XLogP of 3.05, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R)-2-propan-2-yl-5-[3-(1-propan-2-ylpiperidin-4-yl)propyl]-2,5-diazabicyclo[2.2.1]heptane is sourced from PubChem (CID 155702570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).