3-[3-[3-(dimethylamino)pyrrolidin-1-yl]propyl]-8-(2-methylpyrimidin-4-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

C21H34N6O2 — CID 70711051

IUPAC3-[3-[3-(dimethylamino)pyrrolidin-1-yl]propyl]-8-(2-methylpyrimidin-4-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
SMILESCc1nccc(N2CCC3(CC2)CN(CCCN2CCC(N(C)C)C2)C(=O)O3)n1
InChIInChI=1S/C21H34N6O2/c1-17-22-9-5-19(23-17)26-13-7-21(8-14-26)16-27(20(28)29-21)11-4-10-25-12-6-18(15-25)24(2)3/h5,9,18H,4,6-8,10-16H2,1-3H3
InChIKeyNXJOUXVZVAMNRI-UHFFFAOYSA-N
MW402.54 g/mol
LogP1.60
Rot. Bonds6

About 3-[3-[3-(dimethylamino)pyrrolidin-1-yl]propyl]-8-(2-methylpyrimidin-4-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

3-[3-[3-(dimethylamino)pyrrolidin-1-yl]propyl]-8-(2-methylpyrimidin-4-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one (PubChem CID 70711051) has the molecular formula C21H34N6O2 and a molecular weight of 402.54 g/mol. Its IUPAC name is 3-[3-[3-(dimethylamino)pyrrolidin-1-yl]propyl]-8-(2-methylpyrimidin-4-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name3-[3-[3-(dimethylamino)pyrrolidin-1-yl]propyl]-8-(2-methylpyrimidin-4-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
PubChem CID70711051
Molecular FormulaC21H34N6O2
Molecular Weight402.54 g/mol
Exact Mass402.27
IUPAC Name3-[3-[3-(dimethylamino)pyrrolidin-1-yl]propyl]-8-(2-methylpyrimidin-4-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
SMILESCc1nccc(N2CCC3(CC2)CN(CCCN2CCC(N(C)C)C2)C(=O)O3)n1
InChIInChI=1S/C21H34N6O2/c1-17-22-9-5-19(23-17)26-13-7-21(8-14-26)16-27(20(28)29-21)11-4-10-25-12-6-18(15-25)24(2)3/h5,9,18H,4,6-8,10-16H2,1-3H3
InChIKeyNXJOUXVZVAMNRI-UHFFFAOYSA-N
XLogP1.60
TPSA65.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.54
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-[3-[3-(dimethylamino)pyrrolidin-1-yl]propyl]-8-(2-methylpyrimidin-4-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one with MolForge

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Related Compounds

Tert-butyl 4-{[(2-chloropyrimidin-4-yl)(methyl)amino]methyl}piperidine-1-carboxylate
CID 71647831
(S)-4-isopropyl-3-(2-((S)-1-(piperidin-4-yl)ethylamino)pyrimidin-4-yl)oxazolidin-2-one
CID 86730270
(S)-3-{2-[(S)-1-(1-Cyclobutyl-piperidin-4-yl)-ethylamino]-pyrimidin-4-yl}-4-isopropyl-oxazolidin-2-one
CID 86730273
(S)-4-Isopropyl-3-{2-[(S)-1-(1-isopropyl-piperidin-4-yl)-ethylamino]-pyrimidin-4-yl}-oxazolidin-2-one
CID 86730274
3-Methyl-7-[4-(methylamino)-2-pyrimidinyl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one
CID 56906192
3-[3-(4-Ethylpiperazin-1-yl)propyl]-8-(2-methylpyrimidin-4-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 70752662
(5R)-7-[6-(4-hydroxypiperidin-1-yl)pyrimidin-4-yl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
CID 95866752
3-[(2S)-pentan-2-yl]-8-[(2-propan-2-ylpyrimidin-5-yl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 95875056
tert-butyl N-[[(2R)-1-(2-methylpyrimidin-4-yl)pyrrolidin-2-yl]methyl]carbamate
CID 97788244
tert-butyl (3S)-4-(6-imidazol-1-ylpyrimidin-4-yl)-3-propylpiperazine-1-carboxylate
CID 97811032
tert-butyl (3S,5R)-3,5-dimethyl-4-(pyrimidin-2-ylmethyl)piperazine-1-carboxylate
CID 100617259
4-[4-[(2S,4S)-4-methoxy-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]pyrimidin-2-yl]morpholine
CID 128989348

Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-(dimethylamino)pyrrolidin-1-yl]propyl]-8-(2-methylpyrimidin-4-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The IUPAC name of 3-[3-[3-(dimethylamino)pyrrolidin-1-yl]propyl]-8-(2-methylpyrimidin-4-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one (CID 70711051) is 3-[3-[3-(dimethylamino)pyrrolidin-1-yl]propyl]-8-(2-methylpyrimidin-4-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one.
What is the SMILES notation for 3-[3-[3-(dimethylamino)pyrrolidin-1-yl]propyl]-8-(2-methylpyrimidin-4-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The canonical SMILES for 3-[3-[3-(dimethylamino)pyrrolidin-1-yl]propyl]-8-(2-methylpyrimidin-4-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one is Cc1nccc(N2CCC3(CC2)CN(CCCN2CCC(N(C)C)C2)C(=O)O3)n1.
What is the InChIKey of 3-[3-[3-(dimethylamino)pyrrolidin-1-yl]propyl]-8-(2-methylpyrimidin-4-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The InChIKey is NXJOUXVZVAMNRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N6O2/c1-17-22-9-5-19(23-17)26-13-7-21(8-14-26)16-27(20(28)29-21)11-4-10-25-12-6-18(15-25)24(2)3/h5,9,18H,4,6-8,10-16H2,1-3H3.
What are the key properties of 3-[3-[3-(dimethylamino)pyrrolidin-1-yl]propyl]-8-(2-methylpyrimidin-4-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
3-[3-[3-(dimethylamino)pyrrolidin-1-yl]propyl]-8-(2-methylpyrimidin-4-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one has a molecular weight of 402.54 g/mol, XLogP of 1.60, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[3-(dimethylamino)pyrrolidin-1-yl]propyl]-8-(2-methylpyrimidin-4-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one is sourced from PubChem (CID 70711051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).