[4-[bis[(3-methyl-2-pyridinyl)methyl]amino]piperidin-1-yl]-isoquinolin-3-ylmethanone

C29H31N5O — CID 58997033

IUPAC[4-[bis[(3-methyl-2-pyridinyl)methyl]amino]piperidin-1-yl]-isoquinolin-3-ylmethanone
SMILESCc1cccnc1CN(Cc1ncccc1C)C1CCN(C(=O)c2cc3ccccc3cn2)CC1
InChIInChI=1S/C29H31N5O/c1-21-7-5-13-30-27(21)19-34(20-28-22(2)8-6-14-31-28)25-11-15-33(16-12-25)29(35)26-17-23-9-3-4-10-24(23)18-32-26/h3-10,13-14,17-18,25H,11-12,15-16,19-20H2,1-2H3
InChIKeySFADAJATKCWUTJ-UHFFFAOYSA-N
MW465.60 g/mol
LogP4.95
Rot. Bonds6

About [4-[bis[(3-methyl-2-pyridinyl)methyl]amino]piperidin-1-yl]-isoquinolin-3-ylmethanone

[4-[bis[(3-methyl-2-pyridinyl)methyl]amino]piperidin-1-yl]-isoquinolin-3-ylmethanone (PubChem CID 58997033) has the molecular formula C29H31N5O and a molecular weight of 465.60 g/mol. Its IUPAC name is [4-[bis[(3-methyl-2-pyridinyl)methyl]amino]piperidin-1-yl]-isoquinolin-3-ylmethanone.

Molecular Properties

Compound Name[4-[bis[(3-methyl-2-pyridinyl)methyl]amino]piperidin-1-yl]-isoquinolin-3-ylmethanone
PubChem CID58997033
Molecular FormulaC29H31N5O
Molecular Weight465.60 g/mol
Exact Mass465.25
IUPAC Name[4-[bis[(3-methyl-2-pyridinyl)methyl]amino]piperidin-1-yl]-isoquinolin-3-ylmethanone
SMILESCc1cccnc1CN(Cc1ncccc1C)C1CCN(C(=O)c2cc3ccccc3cn2)CC1
InChIInChI=1S/C29H31N5O/c1-21-7-5-13-30-27(21)19-34(20-28-22(2)8-6-14-31-28)25-11-15-33(16-12-25)29(35)26-17-23-9-3-4-10-24(23)18-32-26/h3-10,13-14,17-18,25H,11-12,15-16,19-20H2,1-2H3
InChIKeySFADAJATKCWUTJ-UHFFFAOYSA-N
XLogP4.95
TPSA62.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.60
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [4-[bis[(3-methyl-2-pyridinyl)methyl]amino]piperidin-1-yl]-isoquinolin-3-ylmethanone with MolForge

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Related Compounds

4-[bis[(3-methyl-2-pyridinyl)methyl]amino]piperidine-1-carbohydrazide
CID 58997019
[4-[bis[(3-methyl-2-pyridinyl)methyl]amino]piperidin-1-yl]-imidazol-1-ylmethanone
CID 67271869
N-(1H-benzimidazol-2-yl)-4-[bis[(3-methyl-2-pyridinyl)methyl]amino]piperidine-1-carboxamide
CID 58996943
isoquinolin-3-yl-[4-(propan-2-ylamino)piperidin-1-yl]methanone
CID 90380558
isoquinolin-3-yl-[3-[(2-methylphenyl)methyl]azetidin-1-yl]methanone
CID 167938480
isoquinolin-3-yl-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]methanone
CID 162749283
4-[(5-chloro-3-methyl-2-pyridinyl)methyl-[(3-propan-2-yl-2-pyridinyl)methyl]amino]piperidine-1-carboxylic acid
CID 69294815
isoquinolin-3-yl-[4-[[3-(oxan-4-yl)-2-pyridinyl]oxy]piperidin-1-yl]methanone
CID 54670305
isoquinolin-3-yl-[4-[(1S)-1-morpholin-4-ylethyl]piperidin-1-yl]methanone
CID 95861198
ethyl 4-[2-[1-(isoquinoline-3-carbonyl)piperidin-4-yl]-6-methylpyridine-3-carbonyl]piperazine-1-carboxylate
CID 3823001
2-[(3-methyl-2-pyridinyl)methyl-piperidin-4-ylamino]acetamide
CID 112650951
4-[(5-chloro-3-methyl-2-pyridinyl)methyl-(isoquinolin-1-ylmethyl)amino]-N-(1H-imidazol-2-yl)piperidine-1-carboxamide
CID 58996992

Frequently Asked Questions

What is the IUPAC name of [4-[bis[(3-methyl-2-pyridinyl)methyl]amino]piperidin-1-yl]-isoquinolin-3-ylmethanone?
The IUPAC name of [4-[bis[(3-methyl-2-pyridinyl)methyl]amino]piperidin-1-yl]-isoquinolin-3-ylmethanone (CID 58997033) is [4-[bis[(3-methyl-2-pyridinyl)methyl]amino]piperidin-1-yl]-isoquinolin-3-ylmethanone.
What is the SMILES notation for [4-[bis[(3-methyl-2-pyridinyl)methyl]amino]piperidin-1-yl]-isoquinolin-3-ylmethanone?
The canonical SMILES for [4-[bis[(3-methyl-2-pyridinyl)methyl]amino]piperidin-1-yl]-isoquinolin-3-ylmethanone is Cc1cccnc1CN(Cc1ncccc1C)C1CCN(C(=O)c2cc3ccccc3cn2)CC1.
What is the InChIKey of [4-[bis[(3-methyl-2-pyridinyl)methyl]amino]piperidin-1-yl]-isoquinolin-3-ylmethanone?
The InChIKey is SFADAJATKCWUTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N5O/c1-21-7-5-13-30-27(21)19-34(20-28-22(2)8-6-14-31-28)25-11-15-33(16-12-25)29(35)26-17-23-9-3-4-10-24(23)18-32-26/h3-10,13-14,17-18,25H,11-12,15-16,19-20H2,1-2H3.
What are the key properties of [4-[bis[(3-methyl-2-pyridinyl)methyl]amino]piperidin-1-yl]-isoquinolin-3-ylmethanone?
[4-[bis[(3-methyl-2-pyridinyl)methyl]amino]piperidin-1-yl]-isoquinolin-3-ylmethanone has a molecular weight of 465.60 g/mol, XLogP of 4.95, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[bis[(3-methyl-2-pyridinyl)methyl]amino]piperidin-1-yl]-isoquinolin-3-ylmethanone is sourced from PubChem (CID 58997033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).