N-[(4R,5S)-5-hydroxy-4-methyl-9-[(2-propan-2-ylpyrimidin-5-yl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]propanamide

C21H34N4O3 — CID 137338613

IUPACN-[(4R,5S)-5-hydroxy-4-methyl-9-[(2-propan-2-ylpyrimidin-5-yl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]propanamide
SMILESCCC(=O)N[C@]1(C)CCOC2(CCN(Cc3cnc(C(C)C)nc3)CC2)[C@H]1O
InChIInChI=1S/C21H34N4O3/c1-5-17(26)24-20(4)8-11-28-21(19(20)27)6-9-25(10-7-21)14-16-12-22-18(15(2)3)23-13-16/h12-13,15,19,27H,5-11,14H2,1-4H3,(H,24,26)/t19-,20+/m0/s1
InChIKeyXWLIRMFFFZWGMH-VQTJNVASSA-N
MW390.53 g/mol
LogP2.00
Rot. Bonds5

About N-[(4R,5S)-5-hydroxy-4-methyl-9-[(2-propan-2-ylpyrimidin-5-yl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]propanamide

N-[(4R,5S)-5-hydroxy-4-methyl-9-[(2-propan-2-ylpyrimidin-5-yl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]propanamide (PubChem CID 137338613) has the molecular formula C21H34N4O3 and a molecular weight of 390.53 g/mol. Its IUPAC name is N-[(4R,5S)-5-hydroxy-4-methyl-9-[(2-propan-2-ylpyrimidin-5-yl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]propanamide.

Molecular Properties

Compound NameN-[(4R,5S)-5-hydroxy-4-methyl-9-[(2-propan-2-ylpyrimidin-5-yl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]propanamide
PubChem CID137338613
Molecular FormulaC21H34N4O3
Molecular Weight390.53 g/mol
Exact Mass390.26
IUPAC NameN-[(4R,5S)-5-hydroxy-4-methyl-9-[(2-propan-2-ylpyrimidin-5-yl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]propanamide
SMILESCCC(=O)N[C@]1(C)CCOC2(CCN(Cc3cnc(C(C)C)nc3)CC2)[C@H]1O
InChIInChI=1S/C21H34N4O3/c1-5-17(26)24-20(4)8-11-28-21(19(20)27)6-9-25(10-7-21)14-16-12-22-18(15(2)3)23-13-16/h12-13,15,19,27H,5-11,14H2,1-4H3,(H,24,26)/t19-,20+/m0/s1
InChIKeyXWLIRMFFFZWGMH-VQTJNVASSA-N
XLogP2.00
TPSA87.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.53
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(4R,5S)-5-hydroxy-4-methyl-9-[(2-propan-2-ylpyrimidin-5-yl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]propanamide?
The IUPAC name of N-[(4R,5S)-5-hydroxy-4-methyl-9-[(2-propan-2-ylpyrimidin-5-yl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]propanamide (CID 137338613) is N-[(4R,5S)-5-hydroxy-4-methyl-9-[(2-propan-2-ylpyrimidin-5-yl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]propanamide.
What is the SMILES notation for N-[(4R,5S)-5-hydroxy-4-methyl-9-[(2-propan-2-ylpyrimidin-5-yl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]propanamide?
The canonical SMILES for N-[(4R,5S)-5-hydroxy-4-methyl-9-[(2-propan-2-ylpyrimidin-5-yl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]propanamide is CCC(=O)N[C@]1(C)CCOC2(CCN(Cc3cnc(C(C)C)nc3)CC2)[C@H]1O.
What is the InChIKey of N-[(4R,5S)-5-hydroxy-4-methyl-9-[(2-propan-2-ylpyrimidin-5-yl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]propanamide?
The InChIKey is XWLIRMFFFZWGMH-VQTJNVASSA-N. The full InChI is InChI=1S/C21H34N4O3/c1-5-17(26)24-20(4)8-11-28-21(19(20)27)6-9-25(10-7-21)14-16-12-22-18(15(2)3)23-13-16/h12-13,15,19,27H,5-11,14H2,1-4H3,(H,24,26)/t19-,20+/m0/s1.
What are the key properties of N-[(4R,5S)-5-hydroxy-4-methyl-9-[(2-propan-2-ylpyrimidin-5-yl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]propanamide?
N-[(4R,5S)-5-hydroxy-4-methyl-9-[(2-propan-2-ylpyrimidin-5-yl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]propanamide has a molecular weight of 390.53 g/mol, XLogP of 2.00, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4R,5S)-5-hydroxy-4-methyl-9-[(2-propan-2-ylpyrimidin-5-yl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]propanamide is sourced from PubChem (CID 137338613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).