(1S,5R)-6-(cyclopropylmethyl)-3-[3-(2-methylimidazol-1-yl)propyl]-3,6-diazabicyclo[3.2.2]nonane

C18H30N4 — CID 70731570

IUPAC(1S,5R)-6-(cyclopropylmethyl)-3-[3-(2-methylimidazol-1-yl)propyl]-3,6-diazabicyclo[3.2.2]nonane
SMILESCc1nccn1CCCN1C[C@@H]2CC[C@H](C1)N(CC1CC1)C2
InChIInChI=1S/C18H30N4/c1-15-19-7-10-21(15)9-2-8-20-11-17-5-6-18(14-20)22(13-17)12-16-3-4-16/h7,10,16-18H,2-6,8-9,11-14H2,1H3/t17-,18+/m0/s1
InChIKeyOWEWKWSABDCJCW-ZWKOTPCHSA-N
MW302.47 g/mol
LogP2.39
Rot. Bonds6

About (1S,5R)-6-(cyclopropylmethyl)-3-[3-(2-methylimidazol-1-yl)propyl]-3,6-diazabicyclo[3.2.2]nonane

(1S,5R)-6-(cyclopropylmethyl)-3-[3-(2-methylimidazol-1-yl)propyl]-3,6-diazabicyclo[3.2.2]nonane (PubChem CID 70731570) has the molecular formula C18H30N4 and a molecular weight of 302.47 g/mol. Its IUPAC name is (1S,5R)-6-(cyclopropylmethyl)-3-[3-(2-methylimidazol-1-yl)propyl]-3,6-diazabicyclo[3.2.2]nonane.

Molecular Properties

Compound Name(1S,5R)-6-(cyclopropylmethyl)-3-[3-(2-methylimidazol-1-yl)propyl]-3,6-diazabicyclo[3.2.2]nonane
PubChem CID70731570
Molecular FormulaC18H30N4
Molecular Weight302.47 g/mol
Exact Mass302.25
IUPAC Name(1S,5R)-6-(cyclopropylmethyl)-3-[3-(2-methylimidazol-1-yl)propyl]-3,6-diazabicyclo[3.2.2]nonane
SMILESCc1nccn1CCCN1C[C@@H]2CC[C@H](C1)N(CC1CC1)C2
InChIInChI=1S/C18H30N4/c1-15-19-7-10-21(15)9-2-8-20-11-17-5-6-18(14-20)22(13-17)12-16-3-4-16/h7,10,16-18H,2-6,8-9,11-14H2,1H3/t17-,18+/m0/s1
InChIKeyOWEWKWSABDCJCW-ZWKOTPCHSA-N
XLogP2.39
TPSA24.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.47
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-6-(cyclopropylmethyl)-3-[3-(2-methylimidazol-1-yl)propyl]-3,6-diazabicyclo[3.2.2]nonane?
The IUPAC name of (1S,5R)-6-(cyclopropylmethyl)-3-[3-(2-methylimidazol-1-yl)propyl]-3,6-diazabicyclo[3.2.2]nonane (CID 70731570) is (1S,5R)-6-(cyclopropylmethyl)-3-[3-(2-methylimidazol-1-yl)propyl]-3,6-diazabicyclo[3.2.2]nonane.
What is the SMILES notation for (1S,5R)-6-(cyclopropylmethyl)-3-[3-(2-methylimidazol-1-yl)propyl]-3,6-diazabicyclo[3.2.2]nonane?
The canonical SMILES for (1S,5R)-6-(cyclopropylmethyl)-3-[3-(2-methylimidazol-1-yl)propyl]-3,6-diazabicyclo[3.2.2]nonane is Cc1nccn1CCCN1C[C@@H]2CC[C@H](C1)N(CC1CC1)C2.
What is the InChIKey of (1S,5R)-6-(cyclopropylmethyl)-3-[3-(2-methylimidazol-1-yl)propyl]-3,6-diazabicyclo[3.2.2]nonane?
The InChIKey is OWEWKWSABDCJCW-ZWKOTPCHSA-N. The full InChI is InChI=1S/C18H30N4/c1-15-19-7-10-21(15)9-2-8-20-11-17-5-6-18(14-20)22(13-17)12-16-3-4-16/h7,10,16-18H,2-6,8-9,11-14H2,1H3/t17-,18+/m0/s1.
What are the key properties of (1S,5R)-6-(cyclopropylmethyl)-3-[3-(2-methylimidazol-1-yl)propyl]-3,6-diazabicyclo[3.2.2]nonane?
(1S,5R)-6-(cyclopropylmethyl)-3-[3-(2-methylimidazol-1-yl)propyl]-3,6-diazabicyclo[3.2.2]nonane has a molecular weight of 302.47 g/mol, XLogP of 2.39, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-6-(cyclopropylmethyl)-3-[3-(2-methylimidazol-1-yl)propyl]-3,6-diazabicyclo[3.2.2]nonane is sourced from PubChem (CID 70731570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).