(6S)-4-[(1-methylpyrazol-4-yl)methyl]-8-prop-2-enyl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane

C16H26N4O2 — CID 97373050

IUPAC(6S)-4-[(1-methylpyrazol-4-yl)methyl]-8-prop-2-enyl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane
SMILESC=CCN1CCOC[C@]2(C1)CN(Cc1cnn(C)c1)CCO2
InChIInChI=1S/C16H26N4O2/c1-3-4-19-5-7-21-14-16(12-19)13-20(6-8-22-16)11-15-9-17-18(2)10-15/h3,9-10H,1,4-8,11-14H2,2H3/t16-/m0/s1
InChIKeyVMJDMKMAHPSIME-INIZCTEOSA-N
MW306.41 g/mol
LogP0.51
Rot. Bonds4

About (6S)-4-[(1-methylpyrazol-4-yl)methyl]-8-prop-2-enyl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane

(6S)-4-[(1-methylpyrazol-4-yl)methyl]-8-prop-2-enyl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane (PubChem CID 97373050) has the molecular formula C16H26N4O2 and a molecular weight of 306.41 g/mol. Its IUPAC name is (6S)-4-[(1-methylpyrazol-4-yl)methyl]-8-prop-2-enyl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane.

Molecular Properties

Compound Name(6S)-4-[(1-methylpyrazol-4-yl)methyl]-8-prop-2-enyl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane
PubChem CID97373050
Molecular FormulaC16H26N4O2
Molecular Weight306.41 g/mol
Exact Mass306.21
IUPAC Name(6S)-4-[(1-methylpyrazol-4-yl)methyl]-8-prop-2-enyl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane
SMILESC=CCN1CCOC[C@]2(C1)CN(Cc1cnn(C)c1)CCO2
InChIInChI=1S/C16H26N4O2/c1-3-4-19-5-7-21-14-16(12-19)13-20(6-8-22-16)11-15-9-17-18(2)10-15/h3,9-10H,1,4-8,11-14H2,2H3/t16-/m0/s1
InChIKeyVMJDMKMAHPSIME-INIZCTEOSA-N
XLogP0.51
TPSA42.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 50.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2,2-dimethyl-1-[4-[(1-prop-2-enylpyrazol-4-yl)methyl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl]propan-1-one
CID 56913907
4-[(1-methylimidazol-2-yl)methyl]-8-prop-2-enyl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane
CID 134070464
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-[(3-methoxyphenyl)methyl]-8-prop-2-enyl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane
CID 155877754
(6S)-4-[(5-methylthiophen-2-yl)methyl]-8-prop-2-enyl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane
CID 97495057
7-[(1-methylpyrazol-4-yl)methyl]-2-(pyrrolidin-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane
CID 131655578
10-[(1-methylpyrazol-4-yl)methyl]-2-pyrimidin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane
CID 131660491
N-[[7-[(1-methylpyrazol-4-yl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methyl]aniline
CID 134077586
cyclopropyl-(8-prop-2-enyl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl)methanone
CID 155876988
4-(1-methylpyrazol-4-yl)-8-(pyridin-4-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one
CID 131659682
10-[(1-methylpyrazol-4-yl)methyl]-2-(thiophen-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane
CID 131646488
(5S)-10-[(1-methylpyrazol-4-yl)methyl]-2-(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane
CID 97384951

Frequently Asked Questions

What is the IUPAC name of (6S)-4-[(1-methylpyrazol-4-yl)methyl]-8-prop-2-enyl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane?
The IUPAC name of (6S)-4-[(1-methylpyrazol-4-yl)methyl]-8-prop-2-enyl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane (CID 97373050) is (6S)-4-[(1-methylpyrazol-4-yl)methyl]-8-prop-2-enyl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane.
What is the SMILES notation for (6S)-4-[(1-methylpyrazol-4-yl)methyl]-8-prop-2-enyl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane?
The canonical SMILES for (6S)-4-[(1-methylpyrazol-4-yl)methyl]-8-prop-2-enyl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane is C=CCN1CCOC[C@]2(C1)CN(Cc1cnn(C)c1)CCO2.
What is the InChIKey of (6S)-4-[(1-methylpyrazol-4-yl)methyl]-8-prop-2-enyl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane?
The InChIKey is VMJDMKMAHPSIME-INIZCTEOSA-N. The full InChI is InChI=1S/C16H26N4O2/c1-3-4-19-5-7-21-14-16(12-19)13-20(6-8-22-16)11-15-9-17-18(2)10-15/h3,9-10H,1,4-8,11-14H2,2H3/t16-/m0/s1.
What are the key properties of (6S)-4-[(1-methylpyrazol-4-yl)methyl]-8-prop-2-enyl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane?
(6S)-4-[(1-methylpyrazol-4-yl)methyl]-8-prop-2-enyl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane has a molecular weight of 306.41 g/mol, XLogP of 0.51, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-4-[(1-methylpyrazol-4-yl)methyl]-8-prop-2-enyl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane is sourced from PubChem (CID 97373050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).