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

C17H25ClN4O3 — CID 137342256

IUPACN-[(4R,5S)-9-(5-chloropyrimidin-2-yl)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]propanamide
SMILESCCC(=O)N[C@]1(C)CCOC2(CCN(c3ncc(Cl)cn3)CC2)[C@H]1O
InChIInChI=1S/C17H25ClN4O3/c1-3-13(23)21-16(2)6-9-25-17(14(16)24)4-7-22(8-5-17)15-19-10-12(18)11-20-15/h10-11,14,24H,3-9H2,1-2H3,(H,21,23)/t14-,16+/m0/s1
InChIKeyYDVAUIXIGHKOST-GOEBONIOSA-N
MW368.87 g/mol
LogP1.54
Rot. Bonds3

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

N-[(4R,5S)-9-(5-chloropyrimidin-2-yl)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]propanamide (PubChem CID 137342256) has the molecular formula C17H25ClN4O3 and a molecular weight of 368.87 g/mol. Its IUPAC name is N-[(4R,5S)-9-(5-chloropyrimidin-2-yl)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]propanamide.

Molecular Properties

Compound NameN-[(4R,5S)-9-(5-chloropyrimidin-2-yl)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]propanamide
PubChem CID137342256
Molecular FormulaC17H25ClN4O3
Molecular Weight368.87 g/mol
Exact Mass368.16
IUPAC NameN-[(4R,5S)-9-(5-chloropyrimidin-2-yl)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]propanamide
SMILESCCC(=O)N[C@]1(C)CCOC2(CCN(c3ncc(Cl)cn3)CC2)[C@H]1O
InChIInChI=1S/C17H25ClN4O3/c1-3-13(23)21-16(2)6-9-25-17(14(16)24)4-7-22(8-5-17)15-19-10-12(18)11-20-15/h10-11,14,24H,3-9H2,1-2H3,(H,21,23)/t14-,16+/m0/s1
InChIKeyYDVAUIXIGHKOST-GOEBONIOSA-N
XLogP1.54
TPSA87.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.87
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[rel-(4R,5S)-9-(5-fluoro-4-methoxy-2-pyrimidinyl)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undec-4-yl]propanamide
CID 137338886
2-(dimethylamino)-N-[rel-(4S,5R)-9-(5-fluoro-4-pyrimidinyl)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undec-4-yl]acetamide diformate
CID 168466995
1-[4-[2-[(1R,2R)-1-amino-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]piperidin-1-yl]-2-methylpropan-1-one
CID 126693995
9-{[2-(Isopropylamino)-5-pyrimidinyl]methyl}-1-oxa-9-azaspiro[5.5]undecan-5-ol
CID 72881762
(5R)-9-[[2-(propan-2-ylamino)pyrimidin-5-yl]methyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol
CID 97128924
(5S)-9-[[2-(propan-2-ylamino)pyrimidin-5-yl]methyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol
CID 97128925
[(3R,4S)-3-hydroxy-3-methyl-4-(methylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-pyrimidin-5-ylmethanone
CID 110124921
N-[rel-(4R,5S)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undec-4-yl]-2-(methylthio)-5-pyrimidinecarboxamide hydrochloride
CID 135109301
N-[rel-(4R,5S)-9-(2-amino-4-pyrimidinyl)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undec-4-yl]cyclobutanecarboxamide
CID 137334515
N-[rel-(4R,5S)-5-hydroxy-4-methyl-9-(5-pyrimidinylmethyl)-1-oxa-9-azaspiro[5.5]undec-4-yl]-2-(methylthio)acetamide formate
CID 137334945
N-[rel-(4R,5S)-9-(4-amino-2-pyrimidinyl)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undec-4-yl]-2-(methylthio)acetamide formate
CID 137337619
N-{rel-(4R,5S)-5-hydroxy-9-[(2-isopropyl-5-pyrimidinyl)methyl]-4-methyl-1-oxa-9-azaspiro[5.5]undec-4-yl}propanamide
CID 137338613

Frequently Asked Questions

What is the IUPAC name of N-[(4R,5S)-9-(5-chloropyrimidin-2-yl)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]propanamide?
The IUPAC name of N-[(4R,5S)-9-(5-chloropyrimidin-2-yl)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]propanamide (CID 137342256) is N-[(4R,5S)-9-(5-chloropyrimidin-2-yl)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]propanamide.
What is the SMILES notation for N-[(4R,5S)-9-(5-chloropyrimidin-2-yl)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]propanamide?
The canonical SMILES for N-[(4R,5S)-9-(5-chloropyrimidin-2-yl)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]propanamide is CCC(=O)N[C@]1(C)CCOC2(CCN(c3ncc(Cl)cn3)CC2)[C@H]1O.
What is the InChIKey of N-[(4R,5S)-9-(5-chloropyrimidin-2-yl)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]propanamide?
The InChIKey is YDVAUIXIGHKOST-GOEBONIOSA-N. The full InChI is InChI=1S/C17H25ClN4O3/c1-3-13(23)21-16(2)6-9-25-17(14(16)24)4-7-22(8-5-17)15-19-10-12(18)11-20-15/h10-11,14,24H,3-9H2,1-2H3,(H,21,23)/t14-,16+/m0/s1.
What are the key properties of N-[(4R,5S)-9-(5-chloropyrimidin-2-yl)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]propanamide?
N-[(4R,5S)-9-(5-chloropyrimidin-2-yl)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]propanamide has a molecular weight of 368.87 g/mol, XLogP of 1.54, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4R,5S)-9-(5-chloropyrimidin-2-yl)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]propanamide is sourced from PubChem (CID 137342256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).