(4aS,8aS)-7-(5,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-4a-hydroxy-N,N-dimethyl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridine-2-carboxamide

C21H34N6O2 — CID 133117375

IUPAC(4aS,8aS)-7-(5,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-4a-hydroxy-N,N-dimethyl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridine-2-carboxamide
SMILESCc1nc(N2CCCC2)nc(N2CC[C@]3(O)CCN(C(=O)N(C)C)C[C@@H]3C2)c1C
InChIInChI=1S/C21H34N6O2/c1-15-16(2)22-19(25-9-5-6-10-25)23-18(15)26-11-7-21(29)8-12-27(14-17(21)13-26)20(28)24(3)4/h17,29H,5-14H2,1-4H3/t17-,21-/m0/s1
InChIKeyVKOUSAUYOBCXQL-UWJYYQICSA-N
MW402.54 g/mol
LogP1.64
Rot. Bonds2

About (4aS,8aS)-7-(5,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-4a-hydroxy-N,N-dimethyl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridine-2-carboxamide

(4aS,8aS)-7-(5,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-4a-hydroxy-N,N-dimethyl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridine-2-carboxamide (PubChem CID 133117375) has the molecular formula C21H34N6O2 and a molecular weight of 402.54 g/mol. Its IUPAC name is (4aS,8aS)-7-(5,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-4a-hydroxy-N,N-dimethyl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridine-2-carboxamide.

Molecular Properties

Compound Name(4aS,8aS)-7-(5,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-4a-hydroxy-N,N-dimethyl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridine-2-carboxamide
PubChem CID133117375
Molecular FormulaC21H34N6O2
Molecular Weight402.54 g/mol
Exact Mass402.27
IUPAC Name(4aS,8aS)-7-(5,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-4a-hydroxy-N,N-dimethyl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridine-2-carboxamide
SMILESCc1nc(N2CCCC2)nc(N2CC[C@]3(O)CCN(C(=O)N(C)C)C[C@@H]3C2)c1C
InChIInChI=1S/C21H34N6O2/c1-15-16(2)22-19(25-9-5-6-10-25)23-18(15)26-11-7-21(29)8-12-27(14-17(21)13-26)20(28)24(3)4/h17,29H,5-14H2,1-4H3/t17-,21-/m0/s1
InChIKeyVKOUSAUYOBCXQL-UWJYYQICSA-N
XLogP1.64
TPSA76.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.54
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (4aS,8aS)-7-(5,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-4a-hydroxy-N,N-dimethyl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,8aS)-7-(5,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-4a-hydroxy-N,N-dimethyl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridine-2-carboxamide?
The IUPAC name of (4aS,8aS)-7-(5,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-4a-hydroxy-N,N-dimethyl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridine-2-carboxamide (CID 133117375) is (4aS,8aS)-7-(5,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-4a-hydroxy-N,N-dimethyl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridine-2-carboxamide.
What is the SMILES notation for (4aS,8aS)-7-(5,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-4a-hydroxy-N,N-dimethyl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridine-2-carboxamide?
The canonical SMILES for (4aS,8aS)-7-(5,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-4a-hydroxy-N,N-dimethyl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridine-2-carboxamide is Cc1nc(N2CCCC2)nc(N2CC[C@]3(O)CCN(C(=O)N(C)C)C[C@@H]3C2)c1C.
What is the InChIKey of (4aS,8aS)-7-(5,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-4a-hydroxy-N,N-dimethyl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridine-2-carboxamide?
The InChIKey is VKOUSAUYOBCXQL-UWJYYQICSA-N. The full InChI is InChI=1S/C21H34N6O2/c1-15-16(2)22-19(25-9-5-6-10-25)23-18(15)26-11-7-21(29)8-12-27(14-17(21)13-26)20(28)24(3)4/h17,29H,5-14H2,1-4H3/t17-,21-/m0/s1.
What are the key properties of (4aS,8aS)-7-(5,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-4a-hydroxy-N,N-dimethyl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridine-2-carboxamide?
(4aS,8aS)-7-(5,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-4a-hydroxy-N,N-dimethyl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridine-2-carboxamide has a molecular weight of 402.54 g/mol, XLogP of 1.64, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aS)-7-(5,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-4a-hydroxy-N,N-dimethyl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridine-2-carboxamide is sourced from PubChem (CID 133117375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).