(6S)-4-[(3-methylimidazol-4-yl)methyl]-8-pyridin-3-yl-1-oxa-4,8-diazaspiro[5.5]undecane

C18H25N5O — CID 97492020

IUPAC(6S)-4-[(3-methylimidazol-4-yl)methyl]-8-pyridin-3-yl-1-oxa-4,8-diazaspiro[5.5]undecane
SMILESCn1cncc1CN1CCO[C@@]2(CCCN(c3cccnc3)C2)C1
InChIInChI=1S/C18H25N5O/c1-21-15-20-11-17(21)12-22-8-9-24-18(13-22)5-3-7-23(14-18)16-4-2-6-19-10-16/h2,4,6,10-11,15H,3,5,7-9,12-14H2,1H3/t18-/m0/s1
InChIKeyUBNFVWJRPDCQJC-SFHVURJKSA-N
MW327.43 g/mol
LogP1.69
Rot. Bonds3

About (6S)-4-[(3-methylimidazol-4-yl)methyl]-8-pyridin-3-yl-1-oxa-4,8-diazaspiro[5.5]undecane

(6S)-4-[(3-methylimidazol-4-yl)methyl]-8-pyridin-3-yl-1-oxa-4,8-diazaspiro[5.5]undecane (PubChem CID 97492020) has the molecular formula C18H25N5O and a molecular weight of 327.43 g/mol. Its IUPAC name is (6S)-4-[(3-methylimidazol-4-yl)methyl]-8-pyridin-3-yl-1-oxa-4,8-diazaspiro[5.5]undecane.

Molecular Properties

Compound Name(6S)-4-[(3-methylimidazol-4-yl)methyl]-8-pyridin-3-yl-1-oxa-4,8-diazaspiro[5.5]undecane
PubChem CID97492020
Molecular FormulaC18H25N5O
Molecular Weight327.43 g/mol
Exact Mass327.21
IUPAC Name(6S)-4-[(3-methylimidazol-4-yl)methyl]-8-pyridin-3-yl-1-oxa-4,8-diazaspiro[5.5]undecane
SMILESCn1cncc1CN1CCO[C@@]2(CCCN(c3cccnc3)C2)C1
InChIInChI=1S/C18H25N5O/c1-21-15-20-11-17(21)12-22-8-9-24-18(13-22)5-3-7-23(14-18)16-4-2-6-19-10-16/h2,4,6,10-11,15H,3,5,7-9,12-14H2,1H3/t18-/m0/s1
InChIKeyUBNFVWJRPDCQJC-SFHVURJKSA-N
XLogP1.69
TPSA46.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

8-pyridin-3-yl-4-(pyridin-3-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecane
CID 131640266
(6R)-8-(3-fluoro-2-pyridinyl)-4-[(3-methylimidazol-4-yl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecane
CID 97492089
(6S)-8-(3-fluoro-2-pyridinyl)-4-[(3-methylimidazol-4-yl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecane
CID 97492090
(6S)-8-(5-fluoropyrimidin-2-yl)-4-[(3-methylimidazol-4-yl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecane
CID 97492264
(6R)-8-(5-fluoropyrimidin-2-yl)-4-[(3-methylimidazol-4-yl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecane
CID 97492263
3-[(3-methylimidazol-4-yl)methyl]-11-pyridin-3-yl-8-oxa-3,11-diazaspiro[5.6]dodecane
CID 97399470
(6S)-8-(4-methoxyphenyl)-4-(pyridin-3-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecane
CID 97492001
(1-methylpyrrol-2-yl)-(8-pyridin-3-yl-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl)methanone
CID 131656576
(6S)-8-pyrazin-2-yl-4-(pyridin-3-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecane
CID 97372434
4-(oxan-4-yl)-8-pyridin-3-yl-1-oxa-4,8-diazaspiro[5.5]undecane
CID 134074048
8-pyridin-2-yl-4-(pyridin-3-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecane
CID 131646115
(6S)-4-(furan-3-ylmethyl)-8-pyridin-3-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane
CID 97373115

Frequently Asked Questions

What is the IUPAC name of (6S)-4-[(3-methylimidazol-4-yl)methyl]-8-pyridin-3-yl-1-oxa-4,8-diazaspiro[5.5]undecane?
The IUPAC name of (6S)-4-[(3-methylimidazol-4-yl)methyl]-8-pyridin-3-yl-1-oxa-4,8-diazaspiro[5.5]undecane (CID 97492020) is (6S)-4-[(3-methylimidazol-4-yl)methyl]-8-pyridin-3-yl-1-oxa-4,8-diazaspiro[5.5]undecane.
What is the SMILES notation for (6S)-4-[(3-methylimidazol-4-yl)methyl]-8-pyridin-3-yl-1-oxa-4,8-diazaspiro[5.5]undecane?
The canonical SMILES for (6S)-4-[(3-methylimidazol-4-yl)methyl]-8-pyridin-3-yl-1-oxa-4,8-diazaspiro[5.5]undecane is Cn1cncc1CN1CCO[C@@]2(CCCN(c3cccnc3)C2)C1.
What is the InChIKey of (6S)-4-[(3-methylimidazol-4-yl)methyl]-8-pyridin-3-yl-1-oxa-4,8-diazaspiro[5.5]undecane?
The InChIKey is UBNFVWJRPDCQJC-SFHVURJKSA-N. The full InChI is InChI=1S/C18H25N5O/c1-21-15-20-11-17(21)12-22-8-9-24-18(13-22)5-3-7-23(14-18)16-4-2-6-19-10-16/h2,4,6,10-11,15H,3,5,7-9,12-14H2,1H3/t18-/m0/s1.
What are the key properties of (6S)-4-[(3-methylimidazol-4-yl)methyl]-8-pyridin-3-yl-1-oxa-4,8-diazaspiro[5.5]undecane?
(6S)-4-[(3-methylimidazol-4-yl)methyl]-8-pyridin-3-yl-1-oxa-4,8-diazaspiro[5.5]undecane has a molecular weight of 327.43 g/mol, XLogP of 1.69, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-4-[(3-methylimidazol-4-yl)methyl]-8-pyridin-3-yl-1-oxa-4,8-diazaspiro[5.5]undecane is sourced from PubChem (CID 97492020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).