[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)-1,4-diazepan-1-yl]-(4-phenylmethoxyphenyl)methanone

C29H31N5O4 — CID 13053562

IUPAC[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)-1,4-diazepan-1-yl]-(4-phenylmethoxyphenyl)methanone
SMILESCOc1cc2nc(N3CCCN(C(=O)c4ccc(OCc5ccccc5)cc4)CC3)nc(N)c2cc1OC
InChIInChI=1S/C29H31N5O4/c1-36-25-17-23-24(18-26(25)37-2)31-29(32-27(23)30)34-14-6-13-33(15-16-34)28(35)21-9-11-22(12-10-21)38-19-20-7-4-3-5-8-20/h3-5,7-12,17-18H,6,13-16,19H2,1-2H3,(H2,30,31,32)
InChIKeyWYXQQCDKRWZWMI-UHFFFAOYSA-N
MW513.60 g/mol
LogP4.16
Rot. Bonds7

About [4-(4-amino-6,7-dimethoxyquinazolin-2-yl)-1,4-diazepan-1-yl]-(4-phenylmethoxyphenyl)methanone

[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)-1,4-diazepan-1-yl]-(4-phenylmethoxyphenyl)methanone (PubChem CID 13053562) has the molecular formula C29H31N5O4 and a molecular weight of 513.60 g/mol. Its IUPAC name is [4-(4-amino-6,7-dimethoxyquinazolin-2-yl)-1,4-diazepan-1-yl]-(4-phenylmethoxyphenyl)methanone.

Molecular Properties

Compound Name[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)-1,4-diazepan-1-yl]-(4-phenylmethoxyphenyl)methanone
PubChem CID13053562
Molecular FormulaC29H31N5O4
Molecular Weight513.60 g/mol
Exact Mass513.24
IUPAC Name[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)-1,4-diazepan-1-yl]-(4-phenylmethoxyphenyl)methanone
SMILESCOc1cc2nc(N3CCCN(C(=O)c4ccc(OCc5ccccc5)cc4)CC3)nc(N)c2cc1OC
InChIInChI=1S/C29H31N5O4/c1-36-25-17-23-24(18-26(25)37-2)31-29(32-27(23)30)34-14-6-13-33(15-16-34)28(35)21-9-11-22(12-10-21)38-19-20-7-4-3-5-8-20/h3-5,7-12,17-18H,6,13-16,19H2,1-2H3,(H2,30,31,32)
InChIKeyWYXQQCDKRWZWMI-UHFFFAOYSA-N
XLogP4.16
TPSA103.04 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.60
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)-1,4-diazepan-1-yl]-(4-ethyl-3,5-dipropylphenyl)methanone
CID 22442260
[4-(2-methoxyphenyl)piperazin-1-yl]-(4-phenylmethoxyphenyl)methanone
CID 2994482
[4-[9-[4-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazine-1-carbonyl]phenoxy]-4,6,6-trimethylnonoxy]phenyl]-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]methanone
CID 154993002
benzyl N-[3-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-oxopropyl]carbamate;hydrochloride
CID 67630058
1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)-1,4-diazepan-1-yl]butan-1-one;hydron;chloride
CID 45108257
1-[4-[4-amino-6,7-bis(hydroxymethyl)quinazolin-2-yl]piperazin-1-yl]-2-(4-phenylmethoxyphenyl)ethanone
CID 154596921
S-[3-[(2S)-2-[[6,7-dimethoxy-2-[4-(4-phenylmethoxybenzoyl)piperazin-1-yl]quinazolin-4-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-3-oxopropyl] ethanethioate;hydrochloride
CID 88710553
[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-(3,5-dibutyl-4-hydroxyphenyl)methanone
CID 22442243
[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-(3-methyl-1,2-oxazol-5-yl)methanone
CID 21183936
[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-[(1R,2S)-2-phenylcyclopropyl]methanone
CID 54245050
azepan-1-yl-(4-phenylmethoxyphenyl)methanone
CID 4958376
[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone
CID 21184017

Frequently Asked Questions

What is the IUPAC name of [4-(4-amino-6,7-dimethoxyquinazolin-2-yl)-1,4-diazepan-1-yl]-(4-phenylmethoxyphenyl)methanone?
The IUPAC name of [4-(4-amino-6,7-dimethoxyquinazolin-2-yl)-1,4-diazepan-1-yl]-(4-phenylmethoxyphenyl)methanone (CID 13053562) is [4-(4-amino-6,7-dimethoxyquinazolin-2-yl)-1,4-diazepan-1-yl]-(4-phenylmethoxyphenyl)methanone.
What is the SMILES notation for [4-(4-amino-6,7-dimethoxyquinazolin-2-yl)-1,4-diazepan-1-yl]-(4-phenylmethoxyphenyl)methanone?
The canonical SMILES for [4-(4-amino-6,7-dimethoxyquinazolin-2-yl)-1,4-diazepan-1-yl]-(4-phenylmethoxyphenyl)methanone is COc1cc2nc(N3CCCN(C(=O)c4ccc(OCc5ccccc5)cc4)CC3)nc(N)c2cc1OC.
What is the InChIKey of [4-(4-amino-6,7-dimethoxyquinazolin-2-yl)-1,4-diazepan-1-yl]-(4-phenylmethoxyphenyl)methanone?
The InChIKey is WYXQQCDKRWZWMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N5O4/c1-36-25-17-23-24(18-26(25)37-2)31-29(32-27(23)30)34-14-6-13-33(15-16-34)28(35)21-9-11-22(12-10-21)38-19-20-7-4-3-5-8-20/h3-5,7-12,17-18H,6,13-16,19H2,1-2H3,(H2,30,31,32).
What are the key properties of [4-(4-amino-6,7-dimethoxyquinazolin-2-yl)-1,4-diazepan-1-yl]-(4-phenylmethoxyphenyl)methanone?
[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)-1,4-diazepan-1-yl]-(4-phenylmethoxyphenyl)methanone has a molecular weight of 513.60 g/mol, XLogP of 4.16, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-amino-6,7-dimethoxyquinazolin-2-yl)-1,4-diazepan-1-yl]-(4-phenylmethoxyphenyl)methanone is sourced from PubChem (CID 13053562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).