1-(cyclopropylmethyl)-9-(furan-3-ylmethyl)-4-(1-methylpyrazol-4-yl)-1,4,9-triazaspiro[5.5]undecan-5-one

C21H29N5O2 — CID 97398764

IUPAC1-(cyclopropylmethyl)-9-(furan-3-ylmethyl)-4-(1-methylpyrazol-4-yl)-1,4,9-triazaspiro[5.5]undecan-5-one
SMILESCn1cc(N2CCN(CC3CC3)C3(CCN(Cc4ccoc4)CC3)C2=O)cn1
InChIInChI=1S/C21H29N5O2/c1-23-15-19(12-22-23)26-10-9-25(14-17-2-3-17)21(20(26)27)5-7-24(8-6-21)13-18-4-11-28-16-18/h4,11-12,15-17H,2-3,5-10,13-14H2,1H3
InChIKeyYBUBDCSRSRTONQ-UHFFFAOYSA-N
MW383.50 g/mol
LogP2.11
Rot. Bonds5

About 1-(cyclopropylmethyl)-9-(furan-3-ylmethyl)-4-(1-methylpyrazol-4-yl)-1,4,9-triazaspiro[5.5]undecan-5-one

1-(cyclopropylmethyl)-9-(furan-3-ylmethyl)-4-(1-methylpyrazol-4-yl)-1,4,9-triazaspiro[5.5]undecan-5-one (PubChem CID 97398764) has the molecular formula C21H29N5O2 and a molecular weight of 383.50 g/mol. Its IUPAC name is 1-(cyclopropylmethyl)-9-(furan-3-ylmethyl)-4-(1-methylpyrazol-4-yl)-1,4,9-triazaspiro[5.5]undecan-5-one.

Molecular Properties

Compound Name1-(cyclopropylmethyl)-9-(furan-3-ylmethyl)-4-(1-methylpyrazol-4-yl)-1,4,9-triazaspiro[5.5]undecan-5-one
PubChem CID97398764
Molecular FormulaC21H29N5O2
Molecular Weight383.50 g/mol
Exact Mass383.23
IUPAC Name1-(cyclopropylmethyl)-9-(furan-3-ylmethyl)-4-(1-methylpyrazol-4-yl)-1,4,9-triazaspiro[5.5]undecan-5-one
SMILESCn1cc(N2CCN(CC3CC3)C3(CCN(Cc4ccoc4)CC3)C2=O)cn1
InChIInChI=1S/C21H29N5O2/c1-23-15-19(12-22-23)26-10-9-25(14-17-2-3-17)21(20(26)27)5-7-24(8-6-21)13-18-4-11-28-16-18/h4,11-12,15-17H,2-3,5-10,13-14H2,1H3
InChIKeyYBUBDCSRSRTONQ-UHFFFAOYSA-N
XLogP2.11
TPSA57.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.50
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(cyclopropylmethyl)-9-[(4-methylphenyl)methyl]-4-(1-methylpyrazol-4-yl)-1,4,9-triazaspiro[5.5]undecan-5-one
CID 97495976
8-(furan-3-ylmethyl)-4-(1-methylpyrazol-4-yl)-1,8-diazaspiro[4.5]decan-2-one
CID 131639081
6-acetyl-2-(furan-3-ylmethyl)-9-(1-methylpyrazol-4-yl)-2,6,9-triazaspiro[4.5]decan-8-one
CID 118739709
(5S)-9-(cyclopropylmethyl)-2-(1-methylpyrazol-4-yl)-2,9-diazaspiro[4.5]decan-1-one
CID 97372070
1-benzyl-4-(1-methylpyrazol-4-yl)-9-[(6-methyl-2-pyridinyl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid
CID 155849680
9-(cyclopropylmethyl)-4-(1-methylpyrazol-4-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 97471486
1-(cyclopropylmethyl)-1'-(furan-3-ylmethyl)spiro[indole-3,3'-pyrrolidine]-2-one
CID 131657552
8-(furan-3-ylmethyl)-1-methyl-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 26231515
1-(cyclopropylmethyl)-4-(6-methyl-3-pyridinyl)-9-(oxan-4-yl)-1,4,9-triazaspiro[5.5]undecan-5-one;formic acid
CID 171694571
1-(cyclopropylmethyl)-9-[(1R,2S)-2-methylcyclopropanecarbonyl]-4-(6-methyl-3-pyridinyl)-1,4,9-triazaspiro[5.5]undecan-5-one
CID 97496038
2-(cyclopropylmethyl)-6-methyl-9-(1-methylpyrazol-4-yl)-2,6,9-triazaspiro[4.5]decan-8-one
CID 118746199
1-(cyclopropylmethyl)-9-[(3,4-dimethylphenyl)methyl]-4-methyl-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid
CID 155830825

Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylmethyl)-9-(furan-3-ylmethyl)-4-(1-methylpyrazol-4-yl)-1,4,9-triazaspiro[5.5]undecan-5-one?
The IUPAC name of 1-(cyclopropylmethyl)-9-(furan-3-ylmethyl)-4-(1-methylpyrazol-4-yl)-1,4,9-triazaspiro[5.5]undecan-5-one (CID 97398764) is 1-(cyclopropylmethyl)-9-(furan-3-ylmethyl)-4-(1-methylpyrazol-4-yl)-1,4,9-triazaspiro[5.5]undecan-5-one.
What is the SMILES notation for 1-(cyclopropylmethyl)-9-(furan-3-ylmethyl)-4-(1-methylpyrazol-4-yl)-1,4,9-triazaspiro[5.5]undecan-5-one?
The canonical SMILES for 1-(cyclopropylmethyl)-9-(furan-3-ylmethyl)-4-(1-methylpyrazol-4-yl)-1,4,9-triazaspiro[5.5]undecan-5-one is Cn1cc(N2CCN(CC3CC3)C3(CCN(Cc4ccoc4)CC3)C2=O)cn1.
What is the InChIKey of 1-(cyclopropylmethyl)-9-(furan-3-ylmethyl)-4-(1-methylpyrazol-4-yl)-1,4,9-triazaspiro[5.5]undecan-5-one?
The InChIKey is YBUBDCSRSRTONQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O2/c1-23-15-19(12-22-23)26-10-9-25(14-17-2-3-17)21(20(26)27)5-7-24(8-6-21)13-18-4-11-28-16-18/h4,11-12,15-17H,2-3,5-10,13-14H2,1H3.
What are the key properties of 1-(cyclopropylmethyl)-9-(furan-3-ylmethyl)-4-(1-methylpyrazol-4-yl)-1,4,9-triazaspiro[5.5]undecan-5-one?
1-(cyclopropylmethyl)-9-(furan-3-ylmethyl)-4-(1-methylpyrazol-4-yl)-1,4,9-triazaspiro[5.5]undecan-5-one has a molecular weight of 383.50 g/mol, XLogP of 2.11, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropylmethyl)-9-(furan-3-ylmethyl)-4-(1-methylpyrazol-4-yl)-1,4,9-triazaspiro[5.5]undecan-5-one is sourced from PubChem (CID 97398764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).