(2S,3aR,7aS)-N-[2-[ethyl(methyl)amino]ethyl]-1-pyrimidin-2-yl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide

C18H29N5O — CID 98892065

IUPAC(2S,3aR,7aS)-N-[2-[ethyl(methyl)amino]ethyl]-1-pyrimidin-2-yl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
SMILESCCN(C)CCNC(=O)[C@@H]1C[C@H]2CCCC[C@@H]2N1c1ncccn1
InChIInChI=1S/C18H29N5O/c1-3-22(2)12-11-19-17(24)16-13-14-7-4-5-8-15(14)23(16)18-20-9-6-10-21-18/h6,9-10,14-16H,3-5,7-8,11-13H2,1-2H3,(H,19,24)/t14-,15+,16+/m1/s1
InChIKeyZTUWFVCZXWVJLB-PMPSAXMXSA-N
MW331.46 g/mol
LogP1.68
Rot. Bonds6

About (2S,3aR,7aS)-N-[2-[ethyl(methyl)amino]ethyl]-1-pyrimidin-2-yl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide

(2S,3aR,7aS)-N-[2-[ethyl(methyl)amino]ethyl]-1-pyrimidin-2-yl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide (PubChem CID 98892065) has the molecular formula C18H29N5O and a molecular weight of 331.46 g/mol. Its IUPAC name is (2S,3aR,7aS)-N-[2-[ethyl(methyl)amino]ethyl]-1-pyrimidin-2-yl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide.

Molecular Properties

Compound Name(2S,3aR,7aS)-N-[2-[ethyl(methyl)amino]ethyl]-1-pyrimidin-2-yl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
PubChem CID98892065
Molecular FormulaC18H29N5O
Molecular Weight331.46 g/mol
Exact Mass331.24
IUPAC Name(2S,3aR,7aS)-N-[2-[ethyl(methyl)amino]ethyl]-1-pyrimidin-2-yl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
SMILESCCN(C)CCNC(=O)[C@@H]1C[C@H]2CCCC[C@@H]2N1c1ncccn1
InChIInChI=1S/C18H29N5O/c1-3-22(2)12-11-19-17(24)16-13-14-7-4-5-8-15(14)23(16)18-20-9-6-10-21-18/h6,9-10,14-16H,3-5,7-8,11-13H2,1-2H3,(H,19,24)/t14-,15+,16+/m1/s1
InChIKeyZTUWFVCZXWVJLB-PMPSAXMXSA-N
XLogP1.68
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S,3aR,7aS)-N-[2-[ethyl(methyl)amino]ethyl]-1-pyrimidin-2-yl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3aR,7aS)-N-[2-[ethyl(methyl)amino]ethyl]-1-pyrimidin-2-yl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide?
The IUPAC name of (2S,3aR,7aS)-N-[2-[ethyl(methyl)amino]ethyl]-1-pyrimidin-2-yl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide (CID 98892065) is (2S,3aR,7aS)-N-[2-[ethyl(methyl)amino]ethyl]-1-pyrimidin-2-yl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide.
What is the SMILES notation for (2S,3aR,7aS)-N-[2-[ethyl(methyl)amino]ethyl]-1-pyrimidin-2-yl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide?
The canonical SMILES for (2S,3aR,7aS)-N-[2-[ethyl(methyl)amino]ethyl]-1-pyrimidin-2-yl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide is CCN(C)CCNC(=O)[C@@H]1C[C@H]2CCCC[C@@H]2N1c1ncccn1.
What is the InChIKey of (2S,3aR,7aS)-N-[2-[ethyl(methyl)amino]ethyl]-1-pyrimidin-2-yl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide?
The InChIKey is ZTUWFVCZXWVJLB-PMPSAXMXSA-N. The full InChI is InChI=1S/C18H29N5O/c1-3-22(2)12-11-19-17(24)16-13-14-7-4-5-8-15(14)23(16)18-20-9-6-10-21-18/h6,9-10,14-16H,3-5,7-8,11-13H2,1-2H3,(H,19,24)/t14-,15+,16+/m1/s1.
What are the key properties of (2S,3aR,7aS)-N-[2-[ethyl(methyl)amino]ethyl]-1-pyrimidin-2-yl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide?
(2S,3aR,7aS)-N-[2-[ethyl(methyl)amino]ethyl]-1-pyrimidin-2-yl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide has a molecular weight of 331.46 g/mol, XLogP of 1.68, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aR,7aS)-N-[2-[ethyl(methyl)amino]ethyl]-1-pyrimidin-2-yl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide is sourced from PubChem (CID 98892065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).