1-[6-(3,3-dimethylcyclobutanecarbonyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-8-yl]-1,6-diazaspiro[3.3]heptane-6-carbaldehyde

C25H29N5O2 — CID 154974443

IUPAC1-[6-(3,3-dimethylcyclobutanecarbonyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-8-yl]-1,6-diazaspiro[3.3]heptane-6-carbaldehyde
SMILESCC1(C)CC(C(=O)N2Cc3cccnc3Nc3ccc(N4CCC45CN(C=O)C5)cc32)C1
InChIInChI=1S/C25H29N5O2/c1-24(2)11-18(12-24)23(32)29-13-17-4-3-8-26-22(17)27-20-6-5-19(10-21(20)29)30-9-7-25(30)14-28(15-25)16-31/h3-6,8,10,16,18H,7,9,11-15H2,1-2H3,(H,26,27)
InChIKeyHOGXPGARNCXEMN-UHFFFAOYSA-N
MW431.54 g/mol
LogP3.53
Rot. Bonds3

About 1-[6-(3,3-dimethylcyclobutanecarbonyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-8-yl]-1,6-diazaspiro[3.3]heptane-6-carbaldehyde

1-[6-(3,3-dimethylcyclobutanecarbonyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-8-yl]-1,6-diazaspiro[3.3]heptane-6-carbaldehyde (PubChem CID 154974443) has the molecular formula C25H29N5O2 and a molecular weight of 431.54 g/mol. Its IUPAC name is 1-[6-(3,3-dimethylcyclobutanecarbonyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-8-yl]-1,6-diazaspiro[3.3]heptane-6-carbaldehyde.

Molecular Properties

Compound Name1-[6-(3,3-dimethylcyclobutanecarbonyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-8-yl]-1,6-diazaspiro[3.3]heptane-6-carbaldehyde
PubChem CID154974443
Molecular FormulaC25H29N5O2
Molecular Weight431.54 g/mol
Exact Mass431.23
IUPAC Name1-[6-(3,3-dimethylcyclobutanecarbonyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-8-yl]-1,6-diazaspiro[3.3]heptane-6-carbaldehyde
SMILESCC1(C)CC(C(=O)N2Cc3cccnc3Nc3ccc(N4CCC45CN(C=O)C5)cc32)C1
InChIInChI=1S/C25H29N5O2/c1-24(2)11-18(12-24)23(32)29-13-17-4-3-8-26-22(17)27-20-6-5-19(10-21(20)29)30-9-7-25(30)14-28(15-25)16-31/h3-6,8,10,16,18H,7,9,11-15H2,1-2H3,(H,26,27)
InChIKeyHOGXPGARNCXEMN-UHFFFAOYSA-N
XLogP3.53
TPSA68.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[6-(3,3-dimethylcyclobutanecarbonyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-8-yl]-1,6-diazaspiro[3.3]heptane-6-carbaldehyde?
The IUPAC name of 1-[6-(3,3-dimethylcyclobutanecarbonyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-8-yl]-1,6-diazaspiro[3.3]heptane-6-carbaldehyde (CID 154974443) is 1-[6-(3,3-dimethylcyclobutanecarbonyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-8-yl]-1,6-diazaspiro[3.3]heptane-6-carbaldehyde.
What is the SMILES notation for 1-[6-(3,3-dimethylcyclobutanecarbonyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-8-yl]-1,6-diazaspiro[3.3]heptane-6-carbaldehyde?
The canonical SMILES for 1-[6-(3,3-dimethylcyclobutanecarbonyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-8-yl]-1,6-diazaspiro[3.3]heptane-6-carbaldehyde is CC1(C)CC(C(=O)N2Cc3cccnc3Nc3ccc(N4CCC45CN(C=O)C5)cc32)C1.
What is the InChIKey of 1-[6-(3,3-dimethylcyclobutanecarbonyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-8-yl]-1,6-diazaspiro[3.3]heptane-6-carbaldehyde?
The InChIKey is HOGXPGARNCXEMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O2/c1-24(2)11-18(12-24)23(32)29-13-17-4-3-8-26-22(17)27-20-6-5-19(10-21(20)29)30-9-7-25(30)14-28(15-25)16-31/h3-6,8,10,16,18H,7,9,11-15H2,1-2H3,(H,26,27).
What are the key properties of 1-[6-(3,3-dimethylcyclobutanecarbonyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-8-yl]-1,6-diazaspiro[3.3]heptane-6-carbaldehyde?
1-[6-(3,3-dimethylcyclobutanecarbonyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-8-yl]-1,6-diazaspiro[3.3]heptane-6-carbaldehyde has a molecular weight of 431.54 g/mol, XLogP of 3.53, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(3,3-dimethylcyclobutanecarbonyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-8-yl]-1,6-diazaspiro[3.3]heptane-6-carbaldehyde is sourced from PubChem (CID 154974443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).