[1-[1-[(6-methylcyclohexa-1,3-dien-1-yl)methyl]piperidin-3-yl]aziridin-1-ium-1-yl]-(3-pyridin-4-yl-1H-indazol-5-yl)methanone

C28H32N5O+ — CID 123588351

IUPAC[1-[1-[(6-methylcyclohexa-1,3-dien-1-yl)methyl]piperidin-3-yl]aziridin-1-ium-1-yl]-(3-pyridin-4-yl-1H-indazol-5-yl)methanone
SMILESCC1CC=CC=C1CN1CCCC([N+]2(C(=O)c3ccc4[nH]nc(-c5ccncc5)c4c3)CC2)C1
InChIInChI=1S/C28H31N5O/c1-20-5-2-3-6-23(20)18-32-14-4-7-24(19-32)33(15-16-33)28(34)22-8-9-26-25(17-22)27(31-30-26)21-10-12-29-13-11-21/h2-3,6,8-13,17,20,24H,4-5,7,14-16,18-19H2,1H3/p+1
InChIKeyNISNXBWWZHKQOA-UHFFFAOYSA-O
MW454.60 g/mol
LogP4.58
Rot. Bonds5

About [1-[1-[(6-methylcyclohexa-1,3-dien-1-yl)methyl]piperidin-3-yl]aziridin-1-ium-1-yl]-(3-pyridin-4-yl-1H-indazol-5-yl)methanone

[1-[1-[(6-methylcyclohexa-1,3-dien-1-yl)methyl]piperidin-3-yl]aziridin-1-ium-1-yl]-(3-pyridin-4-yl-1H-indazol-5-yl)methanone (PubChem CID 123588351) has the molecular formula C28H32N5O+ and a molecular weight of 454.60 g/mol. Its IUPAC name is [1-[1-[(6-methylcyclohexa-1,3-dien-1-yl)methyl]piperidin-3-yl]aziridin-1-ium-1-yl]-(3-pyridin-4-yl-1H-indazol-5-yl)methanone.

Molecular Properties

Compound Name[1-[1-[(6-methylcyclohexa-1,3-dien-1-yl)methyl]piperidin-3-yl]aziridin-1-ium-1-yl]-(3-pyridin-4-yl-1H-indazol-5-yl)methanone
PubChem CID123588351
Molecular FormulaC28H32N5O+
Molecular Weight454.60 g/mol
Exact Mass454.26
IUPAC Name[1-[1-[(6-methylcyclohexa-1,3-dien-1-yl)methyl]piperidin-3-yl]aziridin-1-ium-1-yl]-(3-pyridin-4-yl-1H-indazol-5-yl)methanone
SMILESCC1CC=CC=C1CN1CCCC([N+]2(C(=O)c3ccc4[nH]nc(-c5ccncc5)c4c3)CC2)C1
InChIInChI=1S/C28H31N5O/c1-20-5-2-3-6-23(20)18-32-14-4-7-24(19-32)33(15-16-33)28(34)22-8-9-26-25(17-22)27(31-30-26)21-10-12-29-13-11-21/h2-3,6,8-13,17,20,24H,4-5,7,14-16,18-19H2,1H3/p+1
InChIKeyNISNXBWWZHKQOA-UHFFFAOYSA-O
XLogP4.58
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.60
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-[1-[(6-methylcyclohexa-1,3-dien-1-yl)methyl]piperidin-3-yl]aziridin-1-ium-1-yl]-(3-pyridin-4-yl-1H-indazol-5-yl)methanone?
The IUPAC name of [1-[1-[(6-methylcyclohexa-1,3-dien-1-yl)methyl]piperidin-3-yl]aziridin-1-ium-1-yl]-(3-pyridin-4-yl-1H-indazol-5-yl)methanone (CID 123588351) is [1-[1-[(6-methylcyclohexa-1,3-dien-1-yl)methyl]piperidin-3-yl]aziridin-1-ium-1-yl]-(3-pyridin-4-yl-1H-indazol-5-yl)methanone.
What is the SMILES notation for [1-[1-[(6-methylcyclohexa-1,3-dien-1-yl)methyl]piperidin-3-yl]aziridin-1-ium-1-yl]-(3-pyridin-4-yl-1H-indazol-5-yl)methanone?
The canonical SMILES for [1-[1-[(6-methylcyclohexa-1,3-dien-1-yl)methyl]piperidin-3-yl]aziridin-1-ium-1-yl]-(3-pyridin-4-yl-1H-indazol-5-yl)methanone is CC1CC=CC=C1CN1CCCC([N+]2(C(=O)c3ccc4[nH]nc(-c5ccncc5)c4c3)CC2)C1.
What is the InChIKey of [1-[1-[(6-methylcyclohexa-1,3-dien-1-yl)methyl]piperidin-3-yl]aziridin-1-ium-1-yl]-(3-pyridin-4-yl-1H-indazol-5-yl)methanone?
The InChIKey is NISNXBWWZHKQOA-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H31N5O/c1-20-5-2-3-6-23(20)18-32-14-4-7-24(19-32)33(15-16-33)28(34)22-8-9-26-25(17-22)27(31-30-26)21-10-12-29-13-11-21/h2-3,6,8-13,17,20,24H,4-5,7,14-16,18-19H2,1H3/p+1.
What are the key properties of [1-[1-[(6-methylcyclohexa-1,3-dien-1-yl)methyl]piperidin-3-yl]aziridin-1-ium-1-yl]-(3-pyridin-4-yl-1H-indazol-5-yl)methanone?
[1-[1-[(6-methylcyclohexa-1,3-dien-1-yl)methyl]piperidin-3-yl]aziridin-1-ium-1-yl]-(3-pyridin-4-yl-1H-indazol-5-yl)methanone has a molecular weight of 454.60 g/mol, XLogP of 4.58, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[1-[(6-methylcyclohexa-1,3-dien-1-yl)methyl]piperidin-3-yl]aziridin-1-ium-1-yl]-(3-pyridin-4-yl-1H-indazol-5-yl)methanone is sourced from PubChem (CID 123588351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).