9-[4-(2,4-dioxo-1,3-diazinan-1-yl)-1-propan-2-ylindole-6-carbonyl]-3,9-diazaspiro[5.5]undecane-3-carboxylic acid;hydrochloride

C26H34ClN5O5 — CID 170167249

IUPAC9-[4-(2,4-dioxo-1,3-diazinan-1-yl)-1-propan-2-ylindole-6-carbonyl]-3,9-diazaspiro[5.5]undecane-3-carboxylic acid;hydrochloride
SMILESCC(C)n1ccc2c(N3CCC(=O)NC3=O)cc(C(=O)N3CCC4(CCN(C(=O)O)CC4)CC3)cc21.Cl
InChIInChI=1S/C26H33N5O5.ClH/c1-17(2)30-9-3-19-20(30)15-18(16-21(19)31-10-4-22(32)27-24(31)34)23(33)28-11-5-26(6-12-28)7-13-29(14-8-26)25(35)36;/h3,9,15-17H,4-8,10-14H2,1-2H3,(H,35,36)(H,27,32,34);1H
InChIKeySFODLVRGAKMZQI-UHFFFAOYSA-N
MW532.04 g/mol
LogP4.09
Rot. Bonds3

About 9-[4-(2,4-dioxo-1,3-diazinan-1-yl)-1-propan-2-ylindole-6-carbonyl]-3,9-diazaspiro[5.5]undecane-3-carboxylic acid;hydrochloride

9-[4-(2,4-dioxo-1,3-diazinan-1-yl)-1-propan-2-ylindole-6-carbonyl]-3,9-diazaspiro[5.5]undecane-3-carboxylic acid;hydrochloride (PubChem CID 170167249) has the molecular formula C26H34ClN5O5 and a molecular weight of 532.04 g/mol. Its IUPAC name is 9-[4-(2,4-dioxo-1,3-diazinan-1-yl)-1-propan-2-ylindole-6-carbonyl]-3,9-diazaspiro[5.5]undecane-3-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name9-[4-(2,4-dioxo-1,3-diazinan-1-yl)-1-propan-2-ylindole-6-carbonyl]-3,9-diazaspiro[5.5]undecane-3-carboxylic acid;hydrochloride
PubChem CID170167249
Molecular FormulaC26H34ClN5O5
Molecular Weight532.04 g/mol
Exact Mass531.22
IUPAC Name9-[4-(2,4-dioxo-1,3-diazinan-1-yl)-1-propan-2-ylindole-6-carbonyl]-3,9-diazaspiro[5.5]undecane-3-carboxylic acid;hydrochloride
SMILESCC(C)n1ccc2c(N3CCC(=O)NC3=O)cc(C(=O)N3CCC4(CCN(C(=O)O)CC4)CC3)cc21.Cl
InChIInChI=1S/C26H33N5O5.ClH/c1-17(2)30-9-3-19-20(30)15-18(16-21(19)31-10-4-22(32)27-24(31)34)23(33)28-11-5-26(6-12-28)7-13-29(14-8-26)25(35)36;/h3,9,15-17H,4-8,10-14H2,1-2H3,(H,35,36)(H,27,32,34);1H
InChIKeySFODLVRGAKMZQI-UHFFFAOYSA-N
XLogP4.09
TPSA115.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.04
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 9-[4-(2,4-dioxo-1,3-diazinan-1-yl)-1-propan-2-ylindole-6-carbonyl]-3,9-diazaspiro[5.5]undecane-3-carboxylic acid;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-[4-(2,4-dioxo-1,3-diazinan-1-yl)-1-propan-2-ylindole-6-carbonyl]-3,9-diazaspiro[5.5]undecane-3-carboxylic acid;hydrochloride?
The IUPAC name of 9-[4-(2,4-dioxo-1,3-diazinan-1-yl)-1-propan-2-ylindole-6-carbonyl]-3,9-diazaspiro[5.5]undecane-3-carboxylic acid;hydrochloride (CID 170167249) is 9-[4-(2,4-dioxo-1,3-diazinan-1-yl)-1-propan-2-ylindole-6-carbonyl]-3,9-diazaspiro[5.5]undecane-3-carboxylic acid;hydrochloride.
What is the SMILES notation for 9-[4-(2,4-dioxo-1,3-diazinan-1-yl)-1-propan-2-ylindole-6-carbonyl]-3,9-diazaspiro[5.5]undecane-3-carboxylic acid;hydrochloride?
The canonical SMILES for 9-[4-(2,4-dioxo-1,3-diazinan-1-yl)-1-propan-2-ylindole-6-carbonyl]-3,9-diazaspiro[5.5]undecane-3-carboxylic acid;hydrochloride is CC(C)n1ccc2c(N3CCC(=O)NC3=O)cc(C(=O)N3CCC4(CCN(C(=O)O)CC4)CC3)cc21.Cl.
What is the InChIKey of 9-[4-(2,4-dioxo-1,3-diazinan-1-yl)-1-propan-2-ylindole-6-carbonyl]-3,9-diazaspiro[5.5]undecane-3-carboxylic acid;hydrochloride?
The InChIKey is SFODLVRGAKMZQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N5O5.ClH/c1-17(2)30-9-3-19-20(30)15-18(16-21(19)31-10-4-22(32)27-24(31)34)23(33)28-11-5-26(6-12-28)7-13-29(14-8-26)25(35)36;/h3,9,15-17H,4-8,10-14H2,1-2H3,(H,35,36)(H,27,32,34);1H.
What are the key properties of 9-[4-(2,4-dioxo-1,3-diazinan-1-yl)-1-propan-2-ylindole-6-carbonyl]-3,9-diazaspiro[5.5]undecane-3-carboxylic acid;hydrochloride?
9-[4-(2,4-dioxo-1,3-diazinan-1-yl)-1-propan-2-ylindole-6-carbonyl]-3,9-diazaspiro[5.5]undecane-3-carboxylic acid;hydrochloride has a molecular weight of 532.04 g/mol, XLogP of 4.09, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-(2,4-dioxo-1,3-diazinan-1-yl)-1-propan-2-ylindole-6-carbonyl]-3,9-diazaspiro[5.5]undecane-3-carboxylic acid;hydrochloride is sourced from PubChem (CID 170167249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).