1-[3-[2-(oxan-4-ylamino)-4-pyridinyl]-2,6-naphthyridin-1-yl]-N-(2-pyrrolidin-1-ylethyl)piperidine-4-carboxamide

C30H39N7O2 — CID 46900891

IUPAC1-[3-[2-(oxan-4-ylamino)-4-pyridinyl]-2,6-naphthyridin-1-yl]-N-(2-pyrrolidin-1-ylethyl)piperidine-4-carboxamide
SMILESO=C(NCCN1CCCC1)C1CCN(c2nc(-c3ccnc(NC4CCOCC4)c3)cc3cnccc23)CC1
InChIInChI=1S/C30H39N7O2/c38-30(33-11-16-36-12-1-2-13-36)22-5-14-37(15-6-22)29-26-4-9-31-21-24(26)19-27(35-29)23-3-10-32-28(20-23)34-25-7-17-39-18-8-25/h3-4,9-10,19-22,25H,1-2,5-8,11-18H2,(H,32,34)(H,33,38)
InChIKeyUAMLGEIEHRHDDB-UHFFFAOYSA-N
MW529.69 g/mol
LogP3.71
Rot. Bonds8

About 1-[3-[2-(oxan-4-ylamino)-4-pyridinyl]-2,6-naphthyridin-1-yl]-N-(2-pyrrolidin-1-ylethyl)piperidine-4-carboxamide

1-[3-[2-(oxan-4-ylamino)-4-pyridinyl]-2,6-naphthyridin-1-yl]-N-(2-pyrrolidin-1-ylethyl)piperidine-4-carboxamide (PubChem CID 46900891) has the molecular formula C30H39N7O2 and a molecular weight of 529.69 g/mol. Its IUPAC name is 1-[3-[2-(oxan-4-ylamino)-4-pyridinyl]-2,6-naphthyridin-1-yl]-N-(2-pyrrolidin-1-ylethyl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[3-[2-(oxan-4-ylamino)-4-pyridinyl]-2,6-naphthyridin-1-yl]-N-(2-pyrrolidin-1-ylethyl)piperidine-4-carboxamide
PubChem CID46900891
Molecular FormulaC30H39N7O2
Molecular Weight529.69 g/mol
Exact Mass529.32
IUPAC Name1-[3-[2-(oxan-4-ylamino)-4-pyridinyl]-2,6-naphthyridin-1-yl]-N-(2-pyrrolidin-1-ylethyl)piperidine-4-carboxamide
SMILESO=C(NCCN1CCCC1)C1CCN(c2nc(-c3ccnc(NC4CCOCC4)c3)cc3cnccc23)CC1
InChIInChI=1S/C30H39N7O2/c38-30(33-11-16-36-12-1-2-13-36)22-5-14-37(15-6-22)29-26-4-9-31-21-24(26)19-27(35-29)23-3-10-32-28(20-23)34-25-7-17-39-18-8-25/h3-4,9-10,19-22,25H,1-2,5-8,11-18H2,(H,32,34)(H,33,38)
InChIKeyUAMLGEIEHRHDDB-UHFFFAOYSA-N
XLogP3.71
TPSA95.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.69
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-(oxan-4-ylamino)-4-pyridinyl]-2,6-naphthyridin-1-yl]-N-(2-pyrrolidin-1-ylethyl)piperidine-4-carboxamide?
The IUPAC name of 1-[3-[2-(oxan-4-ylamino)-4-pyridinyl]-2,6-naphthyridin-1-yl]-N-(2-pyrrolidin-1-ylethyl)piperidine-4-carboxamide (CID 46900891) is 1-[3-[2-(oxan-4-ylamino)-4-pyridinyl]-2,6-naphthyridin-1-yl]-N-(2-pyrrolidin-1-ylethyl)piperidine-4-carboxamide.
What is the SMILES notation for 1-[3-[2-(oxan-4-ylamino)-4-pyridinyl]-2,6-naphthyridin-1-yl]-N-(2-pyrrolidin-1-ylethyl)piperidine-4-carboxamide?
The canonical SMILES for 1-[3-[2-(oxan-4-ylamino)-4-pyridinyl]-2,6-naphthyridin-1-yl]-N-(2-pyrrolidin-1-ylethyl)piperidine-4-carboxamide is O=C(NCCN1CCCC1)C1CCN(c2nc(-c3ccnc(NC4CCOCC4)c3)cc3cnccc23)CC1.
What is the InChIKey of 1-[3-[2-(oxan-4-ylamino)-4-pyridinyl]-2,6-naphthyridin-1-yl]-N-(2-pyrrolidin-1-ylethyl)piperidine-4-carboxamide?
The InChIKey is UAMLGEIEHRHDDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N7O2/c38-30(33-11-16-36-12-1-2-13-36)22-5-14-37(15-6-22)29-26-4-9-31-21-24(26)19-27(35-29)23-3-10-32-28(20-23)34-25-7-17-39-18-8-25/h3-4,9-10,19-22,25H,1-2,5-8,11-18H2,(H,32,34)(H,33,38).
What are the key properties of 1-[3-[2-(oxan-4-ylamino)-4-pyridinyl]-2,6-naphthyridin-1-yl]-N-(2-pyrrolidin-1-ylethyl)piperidine-4-carboxamide?
1-[3-[2-(oxan-4-ylamino)-4-pyridinyl]-2,6-naphthyridin-1-yl]-N-(2-pyrrolidin-1-ylethyl)piperidine-4-carboxamide has a molecular weight of 529.69 g/mol, XLogP of 3.71, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-(oxan-4-ylamino)-4-pyridinyl]-2,6-naphthyridin-1-yl]-N-(2-pyrrolidin-1-ylethyl)piperidine-4-carboxamide is sourced from PubChem (CID 46900891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).