4-[[(3R)-1-butyl-3-[(R)-cyclohexyl(hydroxy)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]benzamide;hydrochloride

C27H41ClN4O4 — CID 23577395

IUPAC4-[[(3R)-1-butyl-3-[(R)-cyclohexyl(hydroxy)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]benzamide;hydrochloride
SMILESCCCCN1C(=O)[C@@H]([C@H](O)C2CCCCC2)NC(=O)C12CCN(Cc1ccc(C(N)=O)cc1)CC2.Cl
InChIInChI=1S/C27H40N4O4.ClH/c1-2-3-15-31-25(34)22(23(32)20-7-5-4-6-8-20)29-26(35)27(31)13-16-30(17-14-27)18-19-9-11-21(12-10-19)24(28)33;/h9-12,20,22-23,32H,2-8,13-18H2,1H3,(H2,28,33)(H,29,35);1H/t22-,23-;/m1./s1
InChIKeyVYDAWPIRCXMHAF-OHIDFYLOSA-N
MW521.10 g/mol
LogP2.61
Rot. Bonds8

About 4-[[(3R)-1-butyl-3-[(R)-cyclohexyl(hydroxy)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]benzamide;hydrochloride

4-[[(3R)-1-butyl-3-[(R)-cyclohexyl(hydroxy)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]benzamide;hydrochloride (PubChem CID 23577395) has the molecular formula C27H41ClN4O4 and a molecular weight of 521.10 g/mol. Its IUPAC name is 4-[[(3R)-1-butyl-3-[(R)-cyclohexyl(hydroxy)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]benzamide;hydrochloride.

Molecular Properties

Compound Name4-[[(3R)-1-butyl-3-[(R)-cyclohexyl(hydroxy)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]benzamide;hydrochloride
PubChem CID23577395
Molecular FormulaC27H41ClN4O4
Molecular Weight521.10 g/mol
Exact Mass520.28
IUPAC Name4-[[(3R)-1-butyl-3-[(R)-cyclohexyl(hydroxy)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]benzamide;hydrochloride
SMILESCCCCN1C(=O)[C@@H]([C@H](O)C2CCCCC2)NC(=O)C12CCN(Cc1ccc(C(N)=O)cc1)CC2.Cl
InChIInChI=1S/C27H40N4O4.ClH/c1-2-3-15-31-25(34)22(23(32)20-7-5-4-6-8-20)29-26(35)27(31)13-16-30(17-14-27)18-19-9-11-21(12-10-19)24(28)33;/h9-12,20,22-23,32H,2-8,13-18H2,1H3,(H2,28,33)(H,29,35);1H/t22-,23-;/m1./s1
InChIKeyVYDAWPIRCXMHAF-OHIDFYLOSA-N
XLogP2.61
TPSA115.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.10
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[(3R)-1-butyl-3-[(R)-cyclohexyl(hydroxy)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]benzamide;hydrochloride?
The IUPAC name of 4-[[(3R)-1-butyl-3-[(R)-cyclohexyl(hydroxy)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]benzamide;hydrochloride (CID 23577395) is 4-[[(3R)-1-butyl-3-[(R)-cyclohexyl(hydroxy)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]benzamide;hydrochloride.
What is the SMILES notation for 4-[[(3R)-1-butyl-3-[(R)-cyclohexyl(hydroxy)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]benzamide;hydrochloride?
The canonical SMILES for 4-[[(3R)-1-butyl-3-[(R)-cyclohexyl(hydroxy)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]benzamide;hydrochloride is CCCCN1C(=O)[C@@H]([C@H](O)C2CCCCC2)NC(=O)C12CCN(Cc1ccc(C(N)=O)cc1)CC2.Cl.
What is the InChIKey of 4-[[(3R)-1-butyl-3-[(R)-cyclohexyl(hydroxy)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]benzamide;hydrochloride?
The InChIKey is VYDAWPIRCXMHAF-OHIDFYLOSA-N. The full InChI is InChI=1S/C27H40N4O4.ClH/c1-2-3-15-31-25(34)22(23(32)20-7-5-4-6-8-20)29-26(35)27(31)13-16-30(17-14-27)18-19-9-11-21(12-10-19)24(28)33;/h9-12,20,22-23,32H,2-8,13-18H2,1H3,(H2,28,33)(H,29,35);1H/t22-,23-;/m1./s1.
What are the key properties of 4-[[(3R)-1-butyl-3-[(R)-cyclohexyl(hydroxy)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]benzamide;hydrochloride?
4-[[(3R)-1-butyl-3-[(R)-cyclohexyl(hydroxy)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]benzamide;hydrochloride has a molecular weight of 521.10 g/mol, XLogP of 2.61, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3R)-1-butyl-3-[(R)-cyclohexyl(hydroxy)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]benzamide;hydrochloride is sourced from PubChem (CID 23577395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).