[4-[2-[(1S,5R)-3-(2-methylimidazo[4,5-b]pyridin-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-phenylmethanone

C34H39N5O — CID 53260558

IUPAC[4-[2-[(1S,5R)-3-(2-methylimidazo[4,5-b]pyridin-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-phenylmethanone
SMILESCc1nc2cccnc2n1C1C[C@H]2CC[C@@H](C1)N2CCC1(c2ccccc2)CCN(C(=O)c2ccccc2)CC1
InChIInChI=1S/C34H39N5O/c1-25-36-31-13-8-19-35-32(31)39(25)30-23-28-14-15-29(24-30)38(28)22-18-34(27-11-6-3-7-12-27)16-20-37(21-17-34)33(40)26-9-4-2-5-10-26/h2-13,19,28-30H,14-18,20-24H2,1H3/t28-,29+,30?
InChIKeyDRHNCCCPDIGDNF-BWMKXQIXSA-N
MW533.72 g/mol
LogP6.17
Rot. Bonds6

About [4-[2-[(1S,5R)-3-(2-methylimidazo[4,5-b]pyridin-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-phenylmethanone

[4-[2-[(1S,5R)-3-(2-methylimidazo[4,5-b]pyridin-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-phenylmethanone (PubChem CID 53260558) has the molecular formula C34H39N5O and a molecular weight of 533.72 g/mol. Its IUPAC name is [4-[2-[(1S,5R)-3-(2-methylimidazo[4,5-b]pyridin-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[4-[2-[(1S,5R)-3-(2-methylimidazo[4,5-b]pyridin-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-phenylmethanone
PubChem CID53260558
Molecular FormulaC34H39N5O
Molecular Weight533.72 g/mol
Exact Mass533.32
IUPAC Name[4-[2-[(1S,5R)-3-(2-methylimidazo[4,5-b]pyridin-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-phenylmethanone
SMILESCc1nc2cccnc2n1C1C[C@H]2CC[C@@H](C1)N2CCC1(c2ccccc2)CCN(C(=O)c2ccccc2)CC1
InChIInChI=1S/C34H39N5O/c1-25-36-31-13-8-19-35-32(31)39(25)30-23-28-14-15-29(24-30)38(28)22-18-34(27-11-6-3-7-12-27)16-20-37(21-17-34)33(40)26-9-4-2-5-10-26/h2-13,19,28-30H,14-18,20-24H2,1H3/t28-,29+,30?
InChIKeyDRHNCCCPDIGDNF-BWMKXQIXSA-N
XLogP6.17
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.72
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [4-[2-[(1S,5R)-3-(2-methylimidazo[4,5-b]pyridin-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-phenylmethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[2-[(1S,5R)-3-(2-methylimidazo[4,5-b]pyridin-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-phenylmethanone?
The IUPAC name of [4-[2-[(1S,5R)-3-(2-methylimidazo[4,5-b]pyridin-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-phenylmethanone (CID 53260558) is [4-[2-[(1S,5R)-3-(2-methylimidazo[4,5-b]pyridin-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-phenylmethanone.
What is the SMILES notation for [4-[2-[(1S,5R)-3-(2-methylimidazo[4,5-b]pyridin-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-phenylmethanone?
The canonical SMILES for [4-[2-[(1S,5R)-3-(2-methylimidazo[4,5-b]pyridin-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-phenylmethanone is Cc1nc2cccnc2n1C1C[C@H]2CC[C@@H](C1)N2CCC1(c2ccccc2)CCN(C(=O)c2ccccc2)CC1.
What is the InChIKey of [4-[2-[(1S,5R)-3-(2-methylimidazo[4,5-b]pyridin-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-phenylmethanone?
The InChIKey is DRHNCCCPDIGDNF-BWMKXQIXSA-N. The full InChI is InChI=1S/C34H39N5O/c1-25-36-31-13-8-19-35-32(31)39(25)30-23-28-14-15-29(24-30)38(28)22-18-34(27-11-6-3-7-12-27)16-20-37(21-17-34)33(40)26-9-4-2-5-10-26/h2-13,19,28-30H,14-18,20-24H2,1H3/t28-,29+,30?.
What are the key properties of [4-[2-[(1S,5R)-3-(2-methylimidazo[4,5-b]pyridin-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-phenylmethanone?
[4-[2-[(1S,5R)-3-(2-methylimidazo[4,5-b]pyridin-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-phenylmethanone has a molecular weight of 533.72 g/mol, XLogP of 6.17, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[(1S,5R)-3-(2-methylimidazo[4,5-b]pyridin-3-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-phenylmethanone is sourced from PubChem (CID 53260558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).