[8-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-methoxycyclohexyl)methanone

C26H29N5O2 — CID 121389615

IUPAC[8-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-methoxycyclohexyl)methanone
SMILESCOC1CCC(C(=O)N2Cc3cccnc3Nc3ccc(-c4cnn5c4CCC5)cc32)CC1
InChIInChI=1S/C26H29N5O2/c1-33-20-9-6-17(7-10-20)26(32)30-16-19-4-2-12-27-25(19)29-22-11-8-18(14-24(22)30)21-15-28-31-13-3-5-23(21)31/h2,4,8,11-12,14-15,17,20H,3,5-7,9-10,13,16H2,1H3,(H,27,29)
InChIKeyCTJRVMKDIXGLMJ-UHFFFAOYSA-N
MW443.55 g/mol
LogP4.69
Rot. Bonds3

About [8-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-methoxycyclohexyl)methanone

[8-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-methoxycyclohexyl)methanone (PubChem CID 121389615) has the molecular formula C26H29N5O2 and a molecular weight of 443.55 g/mol. Its IUPAC name is [8-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-methoxycyclohexyl)methanone.

Molecular Properties

Compound Name[8-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-methoxycyclohexyl)methanone
PubChem CID121389615
Molecular FormulaC26H29N5O2
Molecular Weight443.55 g/mol
Exact Mass443.23
IUPAC Name[8-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-methoxycyclohexyl)methanone
SMILESCOC1CCC(C(=O)N2Cc3cccnc3Nc3ccc(-c4cnn5c4CCC5)cc32)CC1
InChIInChI=1S/C26H29N5O2/c1-33-20-9-6-17(7-10-20)26(32)30-16-19-4-2-12-27-25(19)29-22-11-8-18(14-24(22)30)21-15-28-31-13-3-5-23(21)31/h2,4,8,11-12,14-15,17,20H,3,5-7,9-10,13,16H2,1H3,(H,27,29)
InChIKeyCTJRVMKDIXGLMJ-UHFFFAOYSA-N
XLogP4.69
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.55
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [8-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-methoxycyclohexyl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [8-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-methoxycyclohexyl)methanone?
The IUPAC name of [8-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-methoxycyclohexyl)methanone (CID 121389615) is [8-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-methoxycyclohexyl)methanone.
What is the SMILES notation for [8-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-methoxycyclohexyl)methanone?
The canonical SMILES for [8-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-methoxycyclohexyl)methanone is COC1CCC(C(=O)N2Cc3cccnc3Nc3ccc(-c4cnn5c4CCC5)cc32)CC1.
What is the InChIKey of [8-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-methoxycyclohexyl)methanone?
The InChIKey is CTJRVMKDIXGLMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O2/c1-33-20-9-6-17(7-10-20)26(32)30-16-19-4-2-12-27-25(19)29-22-11-8-18(14-24(22)30)21-15-28-31-13-3-5-23(21)31/h2,4,8,11-12,14-15,17,20H,3,5-7,9-10,13,16H2,1H3,(H,27,29).
What are the key properties of [8-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-methoxycyclohexyl)methanone?
[8-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-methoxycyclohexyl)methanone has a molecular weight of 443.55 g/mol, XLogP of 4.69, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [8-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-methoxycyclohexyl)methanone is sourced from PubChem (CID 121389615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).