1-(1-acetyl-4'-methoxy-6-pyridin-3-ylspiro[3H-indene-2,1'-cyclohexane]-1-yl)-2-methylguanidine

C24H30N4O2 — CID 118592457

IUPAC1-(1-acetyl-4'-methoxy-6-pyridin-3-ylspiro[3H-indene-2,1'-cyclohexane]-1-yl)-2-methylguanidine
SMILESC/N=C(\N)NC1(C(C)=O)c2cc(-c3cccnc3)ccc2CC12CCC(OC)CC2
InChIInChI=1S/C24H30N4O2/c1-16(29)24(28-22(25)26-2)21-13-17(19-5-4-12-27-15-19)6-7-18(21)14-23(24)10-8-20(30-3)9-11-23/h4-7,12-13,15,20H,8-11,14H2,1-3H3,(H3,25,26,28)
InChIKeyONRFSNNXKDKDLO-UHFFFAOYSA-N
MW406.53 g/mol
LogP3.20
Rot. Bonds4

About 1-(1-acetyl-4'-methoxy-6-pyridin-3-ylspiro[3H-indene-2,1'-cyclohexane]-1-yl)-2-methylguanidine

1-(1-acetyl-4'-methoxy-6-pyridin-3-ylspiro[3H-indene-2,1'-cyclohexane]-1-yl)-2-methylguanidine (PubChem CID 118592457) has the molecular formula C24H30N4O2 and a molecular weight of 406.53 g/mol. Its IUPAC name is 1-(1-acetyl-4'-methoxy-6-pyridin-3-ylspiro[3H-indene-2,1'-cyclohexane]-1-yl)-2-methylguanidine.

Molecular Properties

Compound Name1-(1-acetyl-4'-methoxy-6-pyridin-3-ylspiro[3H-indene-2,1'-cyclohexane]-1-yl)-2-methylguanidine
PubChem CID118592457
Molecular FormulaC24H30N4O2
Molecular Weight406.53 g/mol
Exact Mass406.24
IUPAC Name1-(1-acetyl-4'-methoxy-6-pyridin-3-ylspiro[3H-indene-2,1'-cyclohexane]-1-yl)-2-methylguanidine
SMILESC/N=C(\N)NC1(C(C)=O)c2cc(-c3cccnc3)ccc2CC12CCC(OC)CC2
InChIInChI=1S/C24H30N4O2/c1-16(29)24(28-22(25)26-2)21-13-17(19-5-4-12-27-15-19)6-7-18(21)14-23(24)10-8-20(30-3)9-11-23/h4-7,12-13,15,20H,8-11,14H2,1-3H3,(H3,25,26,28)
InChIKeyONRFSNNXKDKDLO-UHFFFAOYSA-N
XLogP3.20
TPSA89.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1-acetyl-4'-methoxy-6-pyridin-3-ylspiro[3H-indene-2,1'-cyclohexane]-1-yl)-2-methylguanidine?
The IUPAC name of 1-(1-acetyl-4'-methoxy-6-pyridin-3-ylspiro[3H-indene-2,1'-cyclohexane]-1-yl)-2-methylguanidine (CID 118592457) is 1-(1-acetyl-4'-methoxy-6-pyridin-3-ylspiro[3H-indene-2,1'-cyclohexane]-1-yl)-2-methylguanidine.
What is the SMILES notation for 1-(1-acetyl-4'-methoxy-6-pyridin-3-ylspiro[3H-indene-2,1'-cyclohexane]-1-yl)-2-methylguanidine?
The canonical SMILES for 1-(1-acetyl-4'-methoxy-6-pyridin-3-ylspiro[3H-indene-2,1'-cyclohexane]-1-yl)-2-methylguanidine is C/N=C(\N)NC1(C(C)=O)c2cc(-c3cccnc3)ccc2CC12CCC(OC)CC2.
What is the InChIKey of 1-(1-acetyl-4'-methoxy-6-pyridin-3-ylspiro[3H-indene-2,1'-cyclohexane]-1-yl)-2-methylguanidine?
The InChIKey is ONRFSNNXKDKDLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O2/c1-16(29)24(28-22(25)26-2)21-13-17(19-5-4-12-27-15-19)6-7-18(21)14-23(24)10-8-20(30-3)9-11-23/h4-7,12-13,15,20H,8-11,14H2,1-3H3,(H3,25,26,28).
What are the key properties of 1-(1-acetyl-4'-methoxy-6-pyridin-3-ylspiro[3H-indene-2,1'-cyclohexane]-1-yl)-2-methylguanidine?
1-(1-acetyl-4'-methoxy-6-pyridin-3-ylspiro[3H-indene-2,1'-cyclohexane]-1-yl)-2-methylguanidine has a molecular weight of 406.53 g/mol, XLogP of 3.20, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-acetyl-4'-methoxy-6-pyridin-3-ylspiro[3H-indene-2,1'-cyclohexane]-1-yl)-2-methylguanidine is sourced from PubChem (CID 118592457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).