1-[[(1S,2R,4S,5R,6S)-5,6-dihydroxy-2-bicyclo[2.2.1]heptanyl]methyl]-3-(1-methyl-2-oxo-3-pyridinyl)urea

C15H21N3O4 — CID 166375735

IUPAC1-[[(1S,2R,4S,5R,6S)-5,6-dihydroxy-2-bicyclo[2.2.1]heptanyl]methyl]-3-(1-methyl-2-oxo-3-pyridinyl)urea
SMILESCn1cccc(NC(=O)NC[C@@H]2C[C@H]3C[C@@H]2[C@H](O)[C@@H]3O)c1=O
InChIInChI=1S/C15H21N3O4/c1-18-4-2-3-11(14(18)21)17-15(22)16-7-9-5-8-6-10(9)13(20)12(8)19/h2-4,8-10,12-13,19-20H,5-7H2,1H3,(H2,16,17,22)/t8-,9-,10-,12+,13-/m0/s1
InChIKeyKRADMPNUVAYUFP-STXZSOOUSA-N
MW307.35 g/mol
LogP-0.12
Rot. Bonds3

About 1-[[(1S,2R,4S,5R,6S)-5,6-dihydroxy-2-bicyclo[2.2.1]heptanyl]methyl]-3-(1-methyl-2-oxo-3-pyridinyl)urea

1-[[(1S,2R,4S,5R,6S)-5,6-dihydroxy-2-bicyclo[2.2.1]heptanyl]methyl]-3-(1-methyl-2-oxo-3-pyridinyl)urea (PubChem CID 166375735) has the molecular formula C15H21N3O4 and a molecular weight of 307.35 g/mol. Its IUPAC name is 1-[[(1S,2R,4S,5R,6S)-5,6-dihydroxy-2-bicyclo[2.2.1]heptanyl]methyl]-3-(1-methyl-2-oxo-3-pyridinyl)urea.

Molecular Properties

Compound Name1-[[(1S,2R,4S,5R,6S)-5,6-dihydroxy-2-bicyclo[2.2.1]heptanyl]methyl]-3-(1-methyl-2-oxo-3-pyridinyl)urea
PubChem CID166375735
Molecular FormulaC15H21N3O4
Molecular Weight307.35 g/mol
Exact Mass307.15
IUPAC Name1-[[(1S,2R,4S,5R,6S)-5,6-dihydroxy-2-bicyclo[2.2.1]heptanyl]methyl]-3-(1-methyl-2-oxo-3-pyridinyl)urea
SMILESCn1cccc(NC(=O)NC[C@@H]2C[C@H]3C[C@@H]2[C@H](O)[C@@H]3O)c1=O
InChIInChI=1S/C15H21N3O4/c1-18-4-2-3-11(14(18)21)17-15(22)16-7-9-5-8-6-10(9)13(20)12(8)19/h2-4,8-10,12-13,19-20H,5-7H2,1H3,(H2,16,17,22)/t8-,9-,10-,12+,13-/m0/s1
InChIKeyKRADMPNUVAYUFP-STXZSOOUSA-N
XLogP-0.12
TPSA103.59 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 5-0.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[(1S,2R,4S,5R,6S)-5,6-dihydroxy-2-bicyclo[2.2.1]heptanyl]methyl]-3-(1-methyl-2-oxo-3-pyridinyl)urea?
The IUPAC name of 1-[[(1S,2R,4S,5R,6S)-5,6-dihydroxy-2-bicyclo[2.2.1]heptanyl]methyl]-3-(1-methyl-2-oxo-3-pyridinyl)urea (CID 166375735) is 1-[[(1S,2R,4S,5R,6S)-5,6-dihydroxy-2-bicyclo[2.2.1]heptanyl]methyl]-3-(1-methyl-2-oxo-3-pyridinyl)urea.
What is the SMILES notation for 1-[[(1S,2R,4S,5R,6S)-5,6-dihydroxy-2-bicyclo[2.2.1]heptanyl]methyl]-3-(1-methyl-2-oxo-3-pyridinyl)urea?
The canonical SMILES for 1-[[(1S,2R,4S,5R,6S)-5,6-dihydroxy-2-bicyclo[2.2.1]heptanyl]methyl]-3-(1-methyl-2-oxo-3-pyridinyl)urea is Cn1cccc(NC(=O)NC[C@@H]2C[C@H]3C[C@@H]2[C@H](O)[C@@H]3O)c1=O.
What is the InChIKey of 1-[[(1S,2R,4S,5R,6S)-5,6-dihydroxy-2-bicyclo[2.2.1]heptanyl]methyl]-3-(1-methyl-2-oxo-3-pyridinyl)urea?
The InChIKey is KRADMPNUVAYUFP-STXZSOOUSA-N. The full InChI is InChI=1S/C15H21N3O4/c1-18-4-2-3-11(14(18)21)17-15(22)16-7-9-5-8-6-10(9)13(20)12(8)19/h2-4,8-10,12-13,19-20H,5-7H2,1H3,(H2,16,17,22)/t8-,9-,10-,12+,13-/m0/s1.
What are the key properties of 1-[[(1S,2R,4S,5R,6S)-5,6-dihydroxy-2-bicyclo[2.2.1]heptanyl]methyl]-3-(1-methyl-2-oxo-3-pyridinyl)urea?
1-[[(1S,2R,4S,5R,6S)-5,6-dihydroxy-2-bicyclo[2.2.1]heptanyl]methyl]-3-(1-methyl-2-oxo-3-pyridinyl)urea has a molecular weight of 307.35 g/mol, XLogP of -0.12, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(1S,2R,4S,5R,6S)-5,6-dihydroxy-2-bicyclo[2.2.1]heptanyl]methyl]-3-(1-methyl-2-oxo-3-pyridinyl)urea is sourced from PubChem (CID 166375735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).