(1S,5S,7S)-3-(1-methylpiperidin-4-yl)-7-(1-pyridin-2-ylpyrrol-2-yl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one

C24H31N5O — CID 42594361

IUPAC(1S,5S,7S)-3-(1-methylpiperidin-4-yl)-7-(1-pyridin-2-ylpyrrol-2-yl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one
SMILESCN1CCC(N2C[C@@H]3C[C@@H](c4cccn4-c4ccccn4)N4CCC[C@@]34C2=O)CC1
InChIInChI=1S/C24H31N5O/c1-26-14-8-19(9-15-26)28-17-18-16-21(29-13-5-10-24(18,29)23(28)30)20-6-4-12-27(20)22-7-2-3-11-25-22/h2-4,6-7,11-12,18-19,21H,5,8-10,13-17H2,1H3/t18-,21-,24-/m0/s1
InChIKeyFKLINJWUOGKSMG-XZOYJPPVSA-N
MW405.55 g/mol
LogP2.70
Rot. Bonds3

About (1S,5S,7S)-3-(1-methylpiperidin-4-yl)-7-(1-pyridin-2-ylpyrrol-2-yl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one

(1S,5S,7S)-3-(1-methylpiperidin-4-yl)-7-(1-pyridin-2-ylpyrrol-2-yl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one (PubChem CID 42594361) has the molecular formula C24H31N5O and a molecular weight of 405.55 g/mol. Its IUPAC name is (1S,5S,7S)-3-(1-methylpiperidin-4-yl)-7-(1-pyridin-2-ylpyrrol-2-yl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one.

Molecular Properties

Compound Name(1S,5S,7S)-3-(1-methylpiperidin-4-yl)-7-(1-pyridin-2-ylpyrrol-2-yl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one
PubChem CID42594361
Molecular FormulaC24H31N5O
Molecular Weight405.55 g/mol
Exact Mass405.25
IUPAC Name(1S,5S,7S)-3-(1-methylpiperidin-4-yl)-7-(1-pyridin-2-ylpyrrol-2-yl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one
SMILESCN1CCC(N2C[C@@H]3C[C@@H](c4cccn4-c4ccccn4)N4CCC[C@@]34C2=O)CC1
InChIInChI=1S/C24H31N5O/c1-26-14-8-19(9-15-26)28-17-18-16-21(29-13-5-10-24(18,29)23(28)30)20-6-4-12-27(20)22-7-2-3-11-25-22/h2-4,6-7,11-12,18-19,21H,5,8-10,13-17H2,1H3/t18-,21-,24-/m0/s1
InChIKeyFKLINJWUOGKSMG-XZOYJPPVSA-N
XLogP2.70
TPSA44.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.55
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (1S,5S,7S)-3-(1-methylpiperidin-4-yl)-7-(1-pyridin-2-ylpyrrol-2-yl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,5S,7S)-3-(1-methylpiperidin-4-yl)-7-(1-pyridin-2-ylpyrrol-2-yl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one?
The IUPAC name of (1S,5S,7S)-3-(1-methylpiperidin-4-yl)-7-(1-pyridin-2-ylpyrrol-2-yl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one (CID 42594361) is (1S,5S,7S)-3-(1-methylpiperidin-4-yl)-7-(1-pyridin-2-ylpyrrol-2-yl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one.
What is the SMILES notation for (1S,5S,7S)-3-(1-methylpiperidin-4-yl)-7-(1-pyridin-2-ylpyrrol-2-yl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one?
The canonical SMILES for (1S,5S,7S)-3-(1-methylpiperidin-4-yl)-7-(1-pyridin-2-ylpyrrol-2-yl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one is CN1CCC(N2C[C@@H]3C[C@@H](c4cccn4-c4ccccn4)N4CCC[C@@]34C2=O)CC1.
What is the InChIKey of (1S,5S,7S)-3-(1-methylpiperidin-4-yl)-7-(1-pyridin-2-ylpyrrol-2-yl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one?
The InChIKey is FKLINJWUOGKSMG-XZOYJPPVSA-N. The full InChI is InChI=1S/C24H31N5O/c1-26-14-8-19(9-15-26)28-17-18-16-21(29-13-5-10-24(18,29)23(28)30)20-6-4-12-27(20)22-7-2-3-11-25-22/h2-4,6-7,11-12,18-19,21H,5,8-10,13-17H2,1H3/t18-,21-,24-/m0/s1.
What are the key properties of (1S,5S,7S)-3-(1-methylpiperidin-4-yl)-7-(1-pyridin-2-ylpyrrol-2-yl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one?
(1S,5S,7S)-3-(1-methylpiperidin-4-yl)-7-(1-pyridin-2-ylpyrrol-2-yl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one has a molecular weight of 405.55 g/mol, XLogP of 2.70, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,7S)-3-(1-methylpiperidin-4-yl)-7-(1-pyridin-2-ylpyrrol-2-yl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one is sourced from PubChem (CID 42594361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).