[4-[(4-aminoquinazolin-2-yl)methyl]piperazin-1-yl]-(6-methyl-6,7,8,9-tetrahydro-5H-carbazol-3-yl)methanone

C27H30N6O — CID 154836446

IUPAC[4-[(4-aminoquinazolin-2-yl)methyl]piperazin-1-yl]-(6-methyl-6,7,8,9-tetrahydro-5H-carbazol-3-yl)methanone
SMILESCC1CCc2[nH]c3ccc(C(=O)N4CCN(Cc5nc(N)c6ccccc6n5)CC4)cc3c2C1
InChIInChI=1S/C27H30N6O/c1-17-6-8-23-20(14-17)21-15-18(7-9-24(21)29-23)27(34)33-12-10-32(11-13-33)16-25-30-22-5-3-2-4-19(22)26(28)31-25/h2-5,7,9,15,17,29H,6,8,10-14,16H2,1H3,(H2,28,30,31)
InChIKeyGKCYRERVKWNYCR-UHFFFAOYSA-N
MW454.58 g/mol
LogP3.78
Rot. Bonds3

About [4-[(4-aminoquinazolin-2-yl)methyl]piperazin-1-yl]-(6-methyl-6,7,8,9-tetrahydro-5H-carbazol-3-yl)methanone

[4-[(4-aminoquinazolin-2-yl)methyl]piperazin-1-yl]-(6-methyl-6,7,8,9-tetrahydro-5H-carbazol-3-yl)methanone (PubChem CID 154836446) has the molecular formula C27H30N6O and a molecular weight of 454.58 g/mol. Its IUPAC name is [4-[(4-aminoquinazolin-2-yl)methyl]piperazin-1-yl]-(6-methyl-6,7,8,9-tetrahydro-5H-carbazol-3-yl)methanone.

Molecular Properties

Compound Name[4-[(4-aminoquinazolin-2-yl)methyl]piperazin-1-yl]-(6-methyl-6,7,8,9-tetrahydro-5H-carbazol-3-yl)methanone
PubChem CID154836446
Molecular FormulaC27H30N6O
Molecular Weight454.58 g/mol
Exact Mass454.25
IUPAC Name[4-[(4-aminoquinazolin-2-yl)methyl]piperazin-1-yl]-(6-methyl-6,7,8,9-tetrahydro-5H-carbazol-3-yl)methanone
SMILESCC1CCc2[nH]c3ccc(C(=O)N4CCN(Cc5nc(N)c6ccccc6n5)CC4)cc3c2C1
InChIInChI=1S/C27H30N6O/c1-17-6-8-23-20(14-17)21-15-18(7-9-24(21)29-23)27(34)33-12-10-32(11-13-33)16-25-30-22-5-3-2-4-19(22)26(28)31-25/h2-5,7,9,15,17,29H,6,8,10-14,16H2,1H3,(H2,28,30,31)
InChIKeyGKCYRERVKWNYCR-UHFFFAOYSA-N
XLogP3.78
TPSA91.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.58
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

7-[4-[(4-aminoquinazolin-2-yl)methyl]piperazine-1-carbonyl]-3-propan-2-yl-1H-quinazoline-2,4-dione
CID 39880184
1-[(6S)-6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carbonyl]piperidine-4-carboxamide
CID 41099535
[(3S,5S)-3,5-dimethylpiperidin-1-yl]-[(6S)-6-methyl-6,7,8,9-tetrahydro-5H-carbazol-3-yl]methanone
CID 51723997
[4-[(4-aminoquinazolin-2-yl)methyl]piperazin-1-yl]-(4-pyrazol-1-ylphenyl)methanone
CID 33120801
[4-[(4-aminoquinazolin-2-yl)methyl]piperazin-1-yl]-(1-methylpyrazol-4-yl)methanone
CID 37131062
[4-[(4-aminoquinazolin-2-yl)methyl]piperazin-1-yl]-(furan-3-yl)methanone
CID 34953369
1-[4-[(4-aminoquinazolin-2-yl)methyl]piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 37129641
[4-[(4-aminoquinazolin-2-yl)methyl]piperazin-1-yl]-(1-phenylpyrazol-4-yl)methanone
CID 37131059
3-[1-(6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carbonyl)piperidin-4-yl]-1,3-dihydroindol-2-one
CID 154833822
[(6R)-6-methyl-6,7,8,9-tetrahydro-5H-carbazol-3-yl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
CID 26661709
cis-(1R,3S)-3-[4-[(4-aminoquinazolin-2-yl)methyl]piperazine-1-carbonyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 122065822
6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate
CID 4052175

Frequently Asked Questions

What is the IUPAC name of [4-[(4-aminoquinazolin-2-yl)methyl]piperazin-1-yl]-(6-methyl-6,7,8,9-tetrahydro-5H-carbazol-3-yl)methanone?
The IUPAC name of [4-[(4-aminoquinazolin-2-yl)methyl]piperazin-1-yl]-(6-methyl-6,7,8,9-tetrahydro-5H-carbazol-3-yl)methanone (CID 154836446) is [4-[(4-aminoquinazolin-2-yl)methyl]piperazin-1-yl]-(6-methyl-6,7,8,9-tetrahydro-5H-carbazol-3-yl)methanone.
What is the SMILES notation for [4-[(4-aminoquinazolin-2-yl)methyl]piperazin-1-yl]-(6-methyl-6,7,8,9-tetrahydro-5H-carbazol-3-yl)methanone?
The canonical SMILES for [4-[(4-aminoquinazolin-2-yl)methyl]piperazin-1-yl]-(6-methyl-6,7,8,9-tetrahydro-5H-carbazol-3-yl)methanone is CC1CCc2[nH]c3ccc(C(=O)N4CCN(Cc5nc(N)c6ccccc6n5)CC4)cc3c2C1.
What is the InChIKey of [4-[(4-aminoquinazolin-2-yl)methyl]piperazin-1-yl]-(6-methyl-6,7,8,9-tetrahydro-5H-carbazol-3-yl)methanone?
The InChIKey is GKCYRERVKWNYCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6O/c1-17-6-8-23-20(14-17)21-15-18(7-9-24(21)29-23)27(34)33-12-10-32(11-13-33)16-25-30-22-5-3-2-4-19(22)26(28)31-25/h2-5,7,9,15,17,29H,6,8,10-14,16H2,1H3,(H2,28,30,31).
What are the key properties of [4-[(4-aminoquinazolin-2-yl)methyl]piperazin-1-yl]-(6-methyl-6,7,8,9-tetrahydro-5H-carbazol-3-yl)methanone?
[4-[(4-aminoquinazolin-2-yl)methyl]piperazin-1-yl]-(6-methyl-6,7,8,9-tetrahydro-5H-carbazol-3-yl)methanone has a molecular weight of 454.58 g/mol, XLogP of 3.78, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-aminoquinazolin-2-yl)methyl]piperazin-1-yl]-(6-methyl-6,7,8,9-tetrahydro-5H-carbazol-3-yl)methanone is sourced from PubChem (CID 154836446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).