[4-(3-aminonaphthalene-1-carbonyl)-6-hydroxy-1,4-diazepan-1-yl]-(tetrazolo[1,5-a]pyridin-8-yl)methanone

C22H21N7O3 — CID 167872489

IUPAC[4-(3-aminonaphthalene-1-carbonyl)-6-hydroxy-1,4-diazepan-1-yl]-(tetrazolo[1,5-a]pyridin-8-yl)methanone
SMILESNc1cc(C(=O)N2CCN(C(=O)c3cccn4nnnc34)CC(O)C2)c2ccccc2c1
InChIInChI=1S/C22H21N7O3/c23-15-10-14-4-1-2-5-17(14)19(11-15)22(32)28-9-8-27(12-16(30)13-28)21(31)18-6-3-7-29-20(18)24-25-26-29/h1-7,10-11,16,30H,8-9,12-13,23H2
InChIKeyJGUUPBUWPBDNKV-UHFFFAOYSA-N
MW431.46 g/mol
LogP0.82
Rot. Bonds2

About [4-(3-aminonaphthalene-1-carbonyl)-6-hydroxy-1,4-diazepan-1-yl]-(tetrazolo[1,5-a]pyridin-8-yl)methanone

[4-(3-aminonaphthalene-1-carbonyl)-6-hydroxy-1,4-diazepan-1-yl]-(tetrazolo[1,5-a]pyridin-8-yl)methanone (PubChem CID 167872489) has the molecular formula C22H21N7O3 and a molecular weight of 431.46 g/mol. Its IUPAC name is [4-(3-aminonaphthalene-1-carbonyl)-6-hydroxy-1,4-diazepan-1-yl]-(tetrazolo[1,5-a]pyridin-8-yl)methanone.

Molecular Properties

Compound Name[4-(3-aminonaphthalene-1-carbonyl)-6-hydroxy-1,4-diazepan-1-yl]-(tetrazolo[1,5-a]pyridin-8-yl)methanone
PubChem CID167872489
Molecular FormulaC22H21N7O3
Molecular Weight431.46 g/mol
Exact Mass431.17
IUPAC Name[4-(3-aminonaphthalene-1-carbonyl)-6-hydroxy-1,4-diazepan-1-yl]-(tetrazolo[1,5-a]pyridin-8-yl)methanone
SMILESNc1cc(C(=O)N2CCN(C(=O)c3cccn4nnnc34)CC(O)C2)c2ccccc2c1
InChIInChI=1S/C22H21N7O3/c23-15-10-14-4-1-2-5-17(14)19(11-15)22(32)28-9-8-27(12-16(30)13-28)21(31)18-6-3-7-29-20(18)24-25-26-29/h1-7,10-11,16,30H,8-9,12-13,23H2
InChIKeyJGUUPBUWPBDNKV-UHFFFAOYSA-N
XLogP0.82
TPSA129.95 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.46
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(3-hydroxyazetidin-1-yl)-(2-methylquinolin-4-yl)methanone
CID 63105082
(1-hydroxynaphthalen-2-yl)-(3-hydroxypyrrolidin-1-yl)methanone
CID 62918604
[2-(cyclobutylmethyl)piperidin-1-yl]-(tetrazolo[1,5-a]pyridin-8-yl)methanone
CID 154843796
(5-amino-2-fluorophenyl)-(3-hydroxypyrrolidin-1-yl)methanone
CID 62917475
(3-hydroxypyrrolidin-1-yl)-(2-iodophenyl)methanone
CID 55211972
8-[(3R)-3-hydroxypyrrolidine-1-carbonyl]naphthalene-1-carboxylic acid
CID 107214240
(3-amino-2-hydroxyphenyl)-(3-hydroxypyrrolidin-1-yl)methanone
CID 20772795
(3-hydroxypyrrolidin-1-yl)-quinolin-8-ylmethanone
CID 62917957
4-(benzo[f]quinoline-5-carbonyl)morpholine-2-carboxamide
CID 49417398
4-[4-(4-fluoronaphthalene-1-carbonyl)-6-hydroxy-1,4-diazepan-1-yl]-4-oxobutanamide
CID 167780665
[2-[(3R)-3-hydroxypiperidine-1-carbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-naphthalen-1-ylmethanone
CID 171675011
(1-chloroisoquinolin-3-yl)-[(3S)-3-hydroxypiperidin-1-yl]methanone
CID 107300647

Frequently Asked Questions

What is the IUPAC name of [4-(3-aminonaphthalene-1-carbonyl)-6-hydroxy-1,4-diazepan-1-yl]-(tetrazolo[1,5-a]pyridin-8-yl)methanone?
The IUPAC name of [4-(3-aminonaphthalene-1-carbonyl)-6-hydroxy-1,4-diazepan-1-yl]-(tetrazolo[1,5-a]pyridin-8-yl)methanone (CID 167872489) is [4-(3-aminonaphthalene-1-carbonyl)-6-hydroxy-1,4-diazepan-1-yl]-(tetrazolo[1,5-a]pyridin-8-yl)methanone.
What is the SMILES notation for [4-(3-aminonaphthalene-1-carbonyl)-6-hydroxy-1,4-diazepan-1-yl]-(tetrazolo[1,5-a]pyridin-8-yl)methanone?
The canonical SMILES for [4-(3-aminonaphthalene-1-carbonyl)-6-hydroxy-1,4-diazepan-1-yl]-(tetrazolo[1,5-a]pyridin-8-yl)methanone is Nc1cc(C(=O)N2CCN(C(=O)c3cccn4nnnc34)CC(O)C2)c2ccccc2c1.
What is the InChIKey of [4-(3-aminonaphthalene-1-carbonyl)-6-hydroxy-1,4-diazepan-1-yl]-(tetrazolo[1,5-a]pyridin-8-yl)methanone?
The InChIKey is JGUUPBUWPBDNKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N7O3/c23-15-10-14-4-1-2-5-17(14)19(11-15)22(32)28-9-8-27(12-16(30)13-28)21(31)18-6-3-7-29-20(18)24-25-26-29/h1-7,10-11,16,30H,8-9,12-13,23H2.
What are the key properties of [4-(3-aminonaphthalene-1-carbonyl)-6-hydroxy-1,4-diazepan-1-yl]-(tetrazolo[1,5-a]pyridin-8-yl)methanone?
[4-(3-aminonaphthalene-1-carbonyl)-6-hydroxy-1,4-diazepan-1-yl]-(tetrazolo[1,5-a]pyridin-8-yl)methanone has a molecular weight of 431.46 g/mol, XLogP of 0.82, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-aminonaphthalene-1-carbonyl)-6-hydroxy-1,4-diazepan-1-yl]-(tetrazolo[1,5-a]pyridin-8-yl)methanone is sourced from PubChem (CID 167872489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).