1-[(6S)-4-(pyridin-4-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl]ethanone

C16H23N3O3 — CID 97373177

IUPAC1-[(6S)-4-(pyridin-4-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl]ethanone
SMILESCC(=O)N1CCOC[C@]2(CN(Cc3ccncc3)CCO2)C1
InChIInChI=1S/C16H23N3O3/c1-14(20)19-7-8-21-13-16(12-19)11-18(6-9-22-16)10-15-2-4-17-5-3-15/h2-5H,6-13H2,1H3/t16-/m0/s1
InChIKeyJCOQUFKSSBQDTP-INIZCTEOSA-N
MW305.38 g/mol
LogP0.53
Rot. Bonds2

About 1-[(6S)-4-(pyridin-4-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl]ethanone

1-[(6S)-4-(pyridin-4-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl]ethanone (PubChem CID 97373177) has the molecular formula C16H23N3O3 and a molecular weight of 305.38 g/mol. Its IUPAC name is 1-[(6S)-4-(pyridin-4-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl]ethanone.

Molecular Properties

Compound Name1-[(6S)-4-(pyridin-4-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl]ethanone
PubChem CID97373177
Molecular FormulaC16H23N3O3
Molecular Weight305.38 g/mol
Exact Mass305.17
IUPAC Name1-[(6S)-4-(pyridin-4-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl]ethanone
SMILESCC(=O)N1CCOC[C@]2(CN(Cc3ccncc3)CCO2)C1
InChIInChI=1S/C16H23N3O3/c1-14(20)19-7-8-21-13-16(12-19)11-18(6-9-22-16)10-15-2-4-17-5-3-15/h2-5H,6-13H2,1H3/t16-/m0/s1
InChIKeyJCOQUFKSSBQDTP-INIZCTEOSA-N
XLogP0.53
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 50.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(thiophen-3-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl]ethanone
CID 131650230
1-[(6S)-4-(pyridine-4-carbonyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl]ethanone
CID 97398463
1-[(6S)-4-(pyridin-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl]ethanone
CID 97495173
1-[4-(thiophen-3-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl]ethanone;2,2,2-trifluoroacetic acid
CID 155847721
1-[4-[(1-methylpyrazol-4-yl)methyl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl]ethanone;2,2,2-trifluoroacetic acid
CID 155856728
4-(pyridin-2-ylmethyl)-8-(pyridin-4-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;tetrakis(2,2,2-trifluoroacetic acid)
CID 155863295
furan-2-yl-[8-(pyridin-3-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]methanone
CID 134072937
cyclopent-3-en-1-yl-[(6R)-8-(pyridin-3-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]methanone
CID 97398414
1-[4-(pyridazine-4-carbonyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl]ethanone
CID 131663115
1-[(6R)-4-(cyclopropylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl]ethanone
CID 97373186
4-(1-methylpyrazol-4-yl)-8-(pyridin-4-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one
CID 131659682
(6R)-4-(5-methylthiophen-2-yl)-8-(pyridin-4-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one
CID 97374729

Frequently Asked Questions

What is the IUPAC name of 1-[(6S)-4-(pyridin-4-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl]ethanone?
The IUPAC name of 1-[(6S)-4-(pyridin-4-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl]ethanone (CID 97373177) is 1-[(6S)-4-(pyridin-4-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl]ethanone.
What is the SMILES notation for 1-[(6S)-4-(pyridin-4-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl]ethanone?
The canonical SMILES for 1-[(6S)-4-(pyridin-4-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl]ethanone is CC(=O)N1CCOC[C@]2(CN(Cc3ccncc3)CCO2)C1.
What is the InChIKey of 1-[(6S)-4-(pyridin-4-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl]ethanone?
The InChIKey is JCOQUFKSSBQDTP-INIZCTEOSA-N. The full InChI is InChI=1S/C16H23N3O3/c1-14(20)19-7-8-21-13-16(12-19)11-18(6-9-22-16)10-15-2-4-17-5-3-15/h2-5H,6-13H2,1H3/t16-/m0/s1.
What are the key properties of 1-[(6S)-4-(pyridin-4-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl]ethanone?
1-[(6S)-4-(pyridin-4-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl]ethanone has a molecular weight of 305.38 g/mol, XLogP of 0.53, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6S)-4-(pyridin-4-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl]ethanone is sourced from PubChem (CID 97373177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).