N-[(3R,4S)-9-[(2,4-dioxo-1H-pyrimidin-5-yl)methyl]-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide

C17H26N4O5 — CID 110144759

IUPACN-[(3R,4S)-9-[(2,4-dioxo-1H-pyrimidin-5-yl)methyl]-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide
SMILESCC(=O)N[C@H]1CC2(CCN(Cc3c[nH]c(=O)[nH]c3=O)CC2)OC[C@]1(C)O
InChIInChI=1S/C17H26N4O5/c1-11(22)19-13-7-17(26-10-16(13,2)25)3-5-21(6-4-17)9-12-8-18-15(24)20-14(12)23/h8,13,25H,3-7,9-10H2,1-2H3,(H,19,22)(H2,18,20,23,24)/t13-,16-/m0/s1
InChIKeyCZIVUQAUZXSGJL-BBRMVZONSA-N
MW366.42 g/mol
LogP-0.93
Rot. Bonds3

About N-[(3R,4S)-9-[(2,4-dioxo-1H-pyrimidin-5-yl)methyl]-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide

N-[(3R,4S)-9-[(2,4-dioxo-1H-pyrimidin-5-yl)methyl]-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide (PubChem CID 110144759) has the molecular formula C17H26N4O5 and a molecular weight of 366.42 g/mol. Its IUPAC name is N-[(3R,4S)-9-[(2,4-dioxo-1H-pyrimidin-5-yl)methyl]-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide.

Molecular Properties

Compound NameN-[(3R,4S)-9-[(2,4-dioxo-1H-pyrimidin-5-yl)methyl]-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide
PubChem CID110144759
Molecular FormulaC17H26N4O5
Molecular Weight366.42 g/mol
Exact Mass366.19
IUPAC NameN-[(3R,4S)-9-[(2,4-dioxo-1H-pyrimidin-5-yl)methyl]-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide
SMILESCC(=O)N[C@H]1CC2(CCN(Cc3c[nH]c(=O)[nH]c3=O)CC2)OC[C@]1(C)O
InChIInChI=1S/C17H26N4O5/c1-11(22)19-13-7-17(26-10-16(13,2)25)3-5-21(6-4-17)9-12-8-18-15(24)20-14(12)23/h8,13,25H,3-7,9-10H2,1-2H3,(H,19,22)(H2,18,20,23,24)/t13-,16-/m0/s1
InChIKeyCZIVUQAUZXSGJL-BBRMVZONSA-N
XLogP-0.93
TPSA127.52 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 5-0.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,4S)-9-[(2,4-dioxo-1H-pyrimidin-5-yl)methyl]-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide?
The IUPAC name of N-[(3R,4S)-9-[(2,4-dioxo-1H-pyrimidin-5-yl)methyl]-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide (CID 110144759) is N-[(3R,4S)-9-[(2,4-dioxo-1H-pyrimidin-5-yl)methyl]-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide.
What is the SMILES notation for N-[(3R,4S)-9-[(2,4-dioxo-1H-pyrimidin-5-yl)methyl]-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide?
The canonical SMILES for N-[(3R,4S)-9-[(2,4-dioxo-1H-pyrimidin-5-yl)methyl]-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide is CC(=O)N[C@H]1CC2(CCN(Cc3c[nH]c(=O)[nH]c3=O)CC2)OC[C@]1(C)O.
What is the InChIKey of N-[(3R,4S)-9-[(2,4-dioxo-1H-pyrimidin-5-yl)methyl]-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide?
The InChIKey is CZIVUQAUZXSGJL-BBRMVZONSA-N. The full InChI is InChI=1S/C17H26N4O5/c1-11(22)19-13-7-17(26-10-16(13,2)25)3-5-21(6-4-17)9-12-8-18-15(24)20-14(12)23/h8,13,25H,3-7,9-10H2,1-2H3,(H,19,22)(H2,18,20,23,24)/t13-,16-/m0/s1.
What are the key properties of N-[(3R,4S)-9-[(2,4-dioxo-1H-pyrimidin-5-yl)methyl]-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide?
N-[(3R,4S)-9-[(2,4-dioxo-1H-pyrimidin-5-yl)methyl]-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide has a molecular weight of 366.42 g/mol, XLogP of -0.93, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4S)-9-[(2,4-dioxo-1H-pyrimidin-5-yl)methyl]-3-hydroxy-3-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide is sourced from PubChem (CID 110144759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).