(2,4-dimethyl-3-pyridinyl)-[4-methyl-4-[4-(N-pyridin-3-ylanilino)piperidin-1-yl]piperidin-1-yl]methanone

C30H37N5O — CID 10413034

IUPAC(2,4-dimethyl-3-pyridinyl)-[4-methyl-4-[4-(N-pyridin-3-ylanilino)piperidin-1-yl]piperidin-1-yl]methanone
SMILESCc1ccnc(C)c1C(=O)N1CCC(C)(N2CCC(N(c3ccccc3)c3cccnc3)CC2)CC1
InChIInChI=1S/C30H37N5O/c1-23-11-17-32-24(2)28(23)29(36)33-20-14-30(3,15-21-33)34-18-12-26(13-19-34)35(25-8-5-4-6-9-25)27-10-7-16-31-22-27/h4-11,16-17,22,26H,12-15,18-21H2,1-3H3
InChIKeyHTTJCVMWSJWZID-UHFFFAOYSA-N
MW483.66 g/mol
LogP5.39
Rot. Bonds5

About (2,4-dimethyl-3-pyridinyl)-[4-methyl-4-[4-(N-pyridin-3-ylanilino)piperidin-1-yl]piperidin-1-yl]methanone

(2,4-dimethyl-3-pyridinyl)-[4-methyl-4-[4-(N-pyridin-3-ylanilino)piperidin-1-yl]piperidin-1-yl]methanone (PubChem CID 10413034) has the molecular formula C30H37N5O and a molecular weight of 483.66 g/mol. Its IUPAC name is (2,4-dimethyl-3-pyridinyl)-[4-methyl-4-[4-(N-pyridin-3-ylanilino)piperidin-1-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(2,4-dimethyl-3-pyridinyl)-[4-methyl-4-[4-(N-pyridin-3-ylanilino)piperidin-1-yl]piperidin-1-yl]methanone
PubChem CID10413034
Molecular FormulaC30H37N5O
Molecular Weight483.66 g/mol
Exact Mass483.30
IUPAC Name(2,4-dimethyl-3-pyridinyl)-[4-methyl-4-[4-(N-pyridin-3-ylanilino)piperidin-1-yl]piperidin-1-yl]methanone
SMILESCc1ccnc(C)c1C(=O)N1CCC(C)(N2CCC(N(c3ccccc3)c3cccnc3)CC2)CC1
InChIInChI=1S/C30H37N5O/c1-23-11-17-32-24(2)28(23)29(36)33-20-14-30(3,15-21-33)34-18-12-26(13-19-34)35(25-8-5-4-6-9-25)27-10-7-16-31-22-27/h4-11,16-17,22,26H,12-15,18-21H2,1-3H3
InChIKeyHTTJCVMWSJWZID-UHFFFAOYSA-N
XLogP5.39
TPSA52.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.66
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2,4-dimethyl-3-pyridinyl)-[4-methyl-4-[4-(N-pyridin-3-ylanilino)piperidin-1-yl]piperidin-1-yl]methanone?
The IUPAC name of (2,4-dimethyl-3-pyridinyl)-[4-methyl-4-[4-(N-pyridin-3-ylanilino)piperidin-1-yl]piperidin-1-yl]methanone (CID 10413034) is (2,4-dimethyl-3-pyridinyl)-[4-methyl-4-[4-(N-pyridin-3-ylanilino)piperidin-1-yl]piperidin-1-yl]methanone.
What is the SMILES notation for (2,4-dimethyl-3-pyridinyl)-[4-methyl-4-[4-(N-pyridin-3-ylanilino)piperidin-1-yl]piperidin-1-yl]methanone?
The canonical SMILES for (2,4-dimethyl-3-pyridinyl)-[4-methyl-4-[4-(N-pyridin-3-ylanilino)piperidin-1-yl]piperidin-1-yl]methanone is Cc1ccnc(C)c1C(=O)N1CCC(C)(N2CCC(N(c3ccccc3)c3cccnc3)CC2)CC1.
What is the InChIKey of (2,4-dimethyl-3-pyridinyl)-[4-methyl-4-[4-(N-pyridin-3-ylanilino)piperidin-1-yl]piperidin-1-yl]methanone?
The InChIKey is HTTJCVMWSJWZID-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N5O/c1-23-11-17-32-24(2)28(23)29(36)33-20-14-30(3,15-21-33)34-18-12-26(13-19-34)35(25-8-5-4-6-9-25)27-10-7-16-31-22-27/h4-11,16-17,22,26H,12-15,18-21H2,1-3H3.
What are the key properties of (2,4-dimethyl-3-pyridinyl)-[4-methyl-4-[4-(N-pyridin-3-ylanilino)piperidin-1-yl]piperidin-1-yl]methanone?
(2,4-dimethyl-3-pyridinyl)-[4-methyl-4-[4-(N-pyridin-3-ylanilino)piperidin-1-yl]piperidin-1-yl]methanone has a molecular weight of 483.66 g/mol, XLogP of 5.39, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dimethyl-3-pyridinyl)-[4-methyl-4-[4-(N-pyridin-3-ylanilino)piperidin-1-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 10413034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).