(3S)-3-naphthalen-1-yl-N-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-3-pyrrol-1-ylpropanamide

C28H30N4O — CID 125123917

IUPAC(3S)-3-naphthalen-1-yl-N-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-3-pyrrol-1-ylpropanamide
SMILESO=C(C[C@@H](c1cccc2ccccc12)n1cccc1)NC1CCN(Cc2cccnc2)CC1
InChIInChI=1S/C28H30N4O/c33-28(30-24-12-17-31(18-13-24)21-22-7-6-14-29-20-22)19-27(32-15-3-4-16-32)26-11-5-9-23-8-1-2-10-25(23)26/h1-11,14-16,20,24,27H,12-13,17-19,21H2,(H,30,33)/t27-/m0/s1
InChIKeyPKIYLMLFZMIFNX-MHZLTWQESA-N
MW438.58 g/mol
LogP4.80
Rot. Bonds7

About (3S)-3-naphthalen-1-yl-N-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-3-pyrrol-1-ylpropanamide

(3S)-3-naphthalen-1-yl-N-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-3-pyrrol-1-ylpropanamide (PubChem CID 125123917) has the molecular formula C28H30N4O and a molecular weight of 438.58 g/mol. Its IUPAC name is (3S)-3-naphthalen-1-yl-N-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-3-pyrrol-1-ylpropanamide.

Molecular Properties

Compound Name(3S)-3-naphthalen-1-yl-N-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-3-pyrrol-1-ylpropanamide
PubChem CID125123917
Molecular FormulaC28H30N4O
Molecular Weight438.58 g/mol
Exact Mass438.24
IUPAC Name(3S)-3-naphthalen-1-yl-N-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-3-pyrrol-1-ylpropanamide
SMILESO=C(C[C@@H](c1cccc2ccccc12)n1cccc1)NC1CCN(Cc2cccnc2)CC1
InChIInChI=1S/C28H30N4O/c33-28(30-24-12-17-31(18-13-24)21-22-7-6-14-29-20-22)19-27(32-15-3-4-16-32)26-11-5-9-23-8-1-2-10-25(23)26/h1-11,14-16,20,24,27H,12-13,17-19,21H2,(H,30,33)/t27-/m0/s1
InChIKeyPKIYLMLFZMIFNX-MHZLTWQESA-N
XLogP4.80
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.58
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-naphthalen-1-yl-N-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-3-pyrrol-1-ylpropanamide?
The IUPAC name of (3S)-3-naphthalen-1-yl-N-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-3-pyrrol-1-ylpropanamide (CID 125123917) is (3S)-3-naphthalen-1-yl-N-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-3-pyrrol-1-ylpropanamide.
What is the SMILES notation for (3S)-3-naphthalen-1-yl-N-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-3-pyrrol-1-ylpropanamide?
The canonical SMILES for (3S)-3-naphthalen-1-yl-N-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-3-pyrrol-1-ylpropanamide is O=C(C[C@@H](c1cccc2ccccc12)n1cccc1)NC1CCN(Cc2cccnc2)CC1.
What is the InChIKey of (3S)-3-naphthalen-1-yl-N-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-3-pyrrol-1-ylpropanamide?
The InChIKey is PKIYLMLFZMIFNX-MHZLTWQESA-N. The full InChI is InChI=1S/C28H30N4O/c33-28(30-24-12-17-31(18-13-24)21-22-7-6-14-29-20-22)19-27(32-15-3-4-16-32)26-11-5-9-23-8-1-2-10-25(23)26/h1-11,14-16,20,24,27H,12-13,17-19,21H2,(H,30,33)/t27-/m0/s1.
What are the key properties of (3S)-3-naphthalen-1-yl-N-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-3-pyrrol-1-ylpropanamide?
(3S)-3-naphthalen-1-yl-N-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-3-pyrrol-1-ylpropanamide has a molecular weight of 438.58 g/mol, XLogP of 4.80, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-naphthalen-1-yl-N-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-3-pyrrol-1-ylpropanamide is sourced from PubChem (CID 125123917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).