(E,3R)-1-(2-propan-2-ylpyrimidin-5-yl)-7-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)hept-1-en-3-ol

C22H30N4O — CID 11485411

IUPAC(E,3R)-1-(2-propan-2-ylpyrimidin-5-yl)-7-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)hept-1-en-3-ol
SMILESCC(C)c1ncc(/C=C/[C@H](O)CCCCc2ccc3c(n2)NCCC3)cn1
InChIInChI=1S/C22H30N4O/c1-16(2)21-24-14-17(15-25-21)9-12-20(27)8-4-3-7-19-11-10-18-6-5-13-23-22(18)26-19/h9-12,14-16,20,27H,3-8,13H2,1-2H3,(H,23,26)/b12-9+/t20-/m1/s1
InChIKeyKIRUPFUXUBNTJZ-RGFVMQALSA-N
MW366.51 g/mol
LogP4.14
Rot. Bonds8

About (E,3R)-1-(2-propan-2-ylpyrimidin-5-yl)-7-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)hept-1-en-3-ol

(E,3R)-1-(2-propan-2-ylpyrimidin-5-yl)-7-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)hept-1-en-3-ol (PubChem CID 11485411) has the molecular formula C22H30N4O and a molecular weight of 366.51 g/mol. Its IUPAC name is (E,3R)-1-(2-propan-2-ylpyrimidin-5-yl)-7-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)hept-1-en-3-ol.

Molecular Properties

Compound Name(E,3R)-1-(2-propan-2-ylpyrimidin-5-yl)-7-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)hept-1-en-3-ol
PubChem CID11485411
Molecular FormulaC22H30N4O
Molecular Weight366.51 g/mol
Exact Mass366.24
IUPAC Name(E,3R)-1-(2-propan-2-ylpyrimidin-5-yl)-7-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)hept-1-en-3-ol
SMILESCC(C)c1ncc(/C=C/[C@H](O)CCCCc2ccc3c(n2)NCCC3)cn1
InChIInChI=1S/C22H30N4O/c1-16(2)21-24-14-17(15-25-21)9-12-20(27)8-4-3-7-19-11-10-18-6-5-13-23-22(18)26-19/h9-12,14-16,20,27H,3-8,13H2,1-2H3,(H,23,26)/b12-9+/t20-/m1/s1
InChIKeyKIRUPFUXUBNTJZ-RGFVMQALSA-N
XLogP4.14
TPSA70.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.51
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

7-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)-1-[2-(trifluoromethyl)pyrimidin-5-yl]hept-1-en-3-ol
CID 123531103
1-quinolin-3-yl-7-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)hept-1-en-3-ol
CID 54062705
(3S)-3-(2-propan-2-ylpyrimidin-5-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
CID 11292789
(2S)-5-oxo-2-(2-propan-2-ylpyrimidin-5-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
CID 54249344
CID 157215227
CID 157215227
ethyl (E,3R)-3-(2-propan-2-ylpyrimidin-5-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)non-4-enoate
CID 11224366
7-[(E)-7-(6-methylquinolin-3-yl)-5-nitrosohept-6-enyl]-1,2,3,4-tetrahydro-1,8-naphthyridine
CID 166895330
7-[(E)-7-pyrimidin-5-ylhept-6-enyl]-1,2,3,4-tetrahydro-1,8-naphthyridine
CID 142134028
3-hydroxy-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
CID 90338346
7-(9,9-difluoro-5-methylidenenonyl)-1,2,3,4-tetrahydro-1,8-naphthyridine
CID 139473684
7-[5-[(3S)-pyrrolidin-3-yl]hexyl]-1,2,3,4-tetrahydro-1,8-naphthyridine
CID 170052630
4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoic acid;trihydrochloride
CID 169448886

Frequently Asked Questions

What is the IUPAC name of (E,3R)-1-(2-propan-2-ylpyrimidin-5-yl)-7-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)hept-1-en-3-ol?
The IUPAC name of (E,3R)-1-(2-propan-2-ylpyrimidin-5-yl)-7-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)hept-1-en-3-ol (CID 11485411) is (E,3R)-1-(2-propan-2-ylpyrimidin-5-yl)-7-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)hept-1-en-3-ol.
What is the SMILES notation for (E,3R)-1-(2-propan-2-ylpyrimidin-5-yl)-7-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)hept-1-en-3-ol?
The canonical SMILES for (E,3R)-1-(2-propan-2-ylpyrimidin-5-yl)-7-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)hept-1-en-3-ol is CC(C)c1ncc(/C=C/[C@H](O)CCCCc2ccc3c(n2)NCCC3)cn1.
What is the InChIKey of (E,3R)-1-(2-propan-2-ylpyrimidin-5-yl)-7-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)hept-1-en-3-ol?
The InChIKey is KIRUPFUXUBNTJZ-RGFVMQALSA-N. The full InChI is InChI=1S/C22H30N4O/c1-16(2)21-24-14-17(15-25-21)9-12-20(27)8-4-3-7-19-11-10-18-6-5-13-23-22(18)26-19/h9-12,14-16,20,27H,3-8,13H2,1-2H3,(H,23,26)/b12-9+/t20-/m1/s1.
What are the key properties of (E,3R)-1-(2-propan-2-ylpyrimidin-5-yl)-7-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)hept-1-en-3-ol?
(E,3R)-1-(2-propan-2-ylpyrimidin-5-yl)-7-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)hept-1-en-3-ol has a molecular weight of 366.51 g/mol, XLogP of 4.14, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3R)-1-(2-propan-2-ylpyrimidin-5-yl)-7-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)hept-1-en-3-ol is sourced from PubChem (CID 11485411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).