(2-chlorophenyl)-[(2S,4R)-4-[[6-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-methylquinazolin-2-yl]amino]-2-methylpiperidin-1-yl]methanone

C30H29ClN4O3 — CID 164821027

IUPAC(2-chlorophenyl)-[(2S,4R)-4-[[6-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-methylquinazolin-2-yl]amino]-2-methylpiperidin-1-yl]methanone
SMILESCc1nc(N[C@@H]2CCN(C(=O)c3ccccc3Cl)[C@@H](C)C2)nc2ccc(-c3cccc4c3OCCO4)cc12
InChIInChI=1S/C30H29ClN4O3/c1-18-16-21(12-13-35(18)29(36)23-6-3-4-8-25(23)31)33-30-32-19(2)24-17-20(10-11-26(24)34-30)22-7-5-9-27-28(22)38-15-14-37-27/h3-11,17-18,21H,12-16H2,1-2H3,(H,32,33,34)/t18-,21+/m0/s1
InChIKeyDROVYUWCUPDZFJ-GHTZIAJQSA-N
MW529.04 g/mol
LogP6.14
Rot. Bonds4

About (2-chlorophenyl)-[(2S,4R)-4-[[6-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-methylquinazolin-2-yl]amino]-2-methylpiperidin-1-yl]methanone

(2-chlorophenyl)-[(2S,4R)-4-[[6-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-methylquinazolin-2-yl]amino]-2-methylpiperidin-1-yl]methanone (PubChem CID 164821027) has the molecular formula C30H29ClN4O3 and a molecular weight of 529.04 g/mol. Its IUPAC name is (2-chlorophenyl)-[(2S,4R)-4-[[6-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-methylquinazolin-2-yl]amino]-2-methylpiperidin-1-yl]methanone.

Molecular Properties

Compound Name(2-chlorophenyl)-[(2S,4R)-4-[[6-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-methylquinazolin-2-yl]amino]-2-methylpiperidin-1-yl]methanone
PubChem CID164821027
Molecular FormulaC30H29ClN4O3
Molecular Weight529.04 g/mol
Exact Mass528.19
IUPAC Name(2-chlorophenyl)-[(2S,4R)-4-[[6-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-methylquinazolin-2-yl]amino]-2-methylpiperidin-1-yl]methanone
SMILESCc1nc(N[C@@H]2CCN(C(=O)c3ccccc3Cl)[C@@H](C)C2)nc2ccc(-c3cccc4c3OCCO4)cc12
InChIInChI=1S/C30H29ClN4O3/c1-18-16-21(12-13-35(18)29(36)23-6-3-4-8-25(23)31)33-30-32-19(2)24-17-20(10-11-26(24)34-30)22-7-5-9-27-28(22)38-15-14-37-27/h3-11,17-18,21H,12-16H2,1-2H3,(H,32,33,34)/t18-,21+/m0/s1
InChIKeyDROVYUWCUPDZFJ-GHTZIAJQSA-N
XLogP6.14
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.04
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2-chlorophenyl)-[(2S,4R)-4-[[6-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-methylquinazolin-2-yl]amino]-2-methylpiperidin-1-yl]methanone with MolForge

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Related Compounds

(4-chlorophenyl)-[(2R,4R)-4-[[6-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-methylquinazolin-2-yl]amino]-2-methylpiperidin-1-yl]methanone
CID 164820994
(2-chlorophenyl)-[4-[[6-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-methylquinazolin-2-yl]amino]piperidin-1-yl]methanone
CID 164820945
6-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-methyl-N-[(1S,3R)-3-methylcyclohexyl]quinazolin-2-amine
CID 165022977
1-[5-[2-[[1-(4-chlorobenzoyl)-2-methylpiperidin-4-yl]amino]-4-methylquinazolin-6-yl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 164820970
(4-chlorophenyl)-[4-[[6-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)-4-methylquinazolin-2-yl]amino]piperidin-1-yl]methanone
CID 164734444
[(3S)-1-methylpyrrolidin-3-yl] N-[(1S,3R)-3-[[6-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)-4-methylquinazolin-2-yl]amino]cyclopentyl]carbamate
CID 164734359
1-N-(4-chloro-2,3-dihydro-1H-inden-2-yl)-4-N-[6-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-8-yl)-4-methylquinazolin-2-yl]cyclohexane-1,4-diamine
CID 164734454
N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-4-methyl-6-(2-methyl-3-pyridinyl)quinazolin-2-amine
CID 164820996
tert-butyl N-[(1S,3R)-3-[[6-(3-chloro-2-methoxy-4-pyridinyl)-4-methylquinazolin-2-yl]amino]cyclopentyl]carbamate
CID 164734339
N-[(3S)-1-[(4-chlorophenyl)methyl]piperidin-3-yl]-4-methyl-6-(5,6,7,8-tetrahydronaphthalen-1-yl)quinazolin-2-amine
CID 164820951
6-(2-chlorophenyl)-2-methylquinoline-4-carboxylic acid
CID 143413176
2,3-dihydro-1,4-benzodioxin-5-yl-(2-methylpiperazin-1-yl)methanone;hydrochloride
CID 71639484

Frequently Asked Questions

What is the IUPAC name of (2-chlorophenyl)-[(2S,4R)-4-[[6-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-methylquinazolin-2-yl]amino]-2-methylpiperidin-1-yl]methanone?
The IUPAC name of (2-chlorophenyl)-[(2S,4R)-4-[[6-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-methylquinazolin-2-yl]amino]-2-methylpiperidin-1-yl]methanone (CID 164821027) is (2-chlorophenyl)-[(2S,4R)-4-[[6-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-methylquinazolin-2-yl]amino]-2-methylpiperidin-1-yl]methanone.
What is the SMILES notation for (2-chlorophenyl)-[(2S,4R)-4-[[6-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-methylquinazolin-2-yl]amino]-2-methylpiperidin-1-yl]methanone?
The canonical SMILES for (2-chlorophenyl)-[(2S,4R)-4-[[6-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-methylquinazolin-2-yl]amino]-2-methylpiperidin-1-yl]methanone is Cc1nc(N[C@@H]2CCN(C(=O)c3ccccc3Cl)[C@@H](C)C2)nc2ccc(-c3cccc4c3OCCO4)cc12.
What is the InChIKey of (2-chlorophenyl)-[(2S,4R)-4-[[6-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-methylquinazolin-2-yl]amino]-2-methylpiperidin-1-yl]methanone?
The InChIKey is DROVYUWCUPDZFJ-GHTZIAJQSA-N. The full InChI is InChI=1S/C30H29ClN4O3/c1-18-16-21(12-13-35(18)29(36)23-6-3-4-8-25(23)31)33-30-32-19(2)24-17-20(10-11-26(24)34-30)22-7-5-9-27-28(22)38-15-14-37-27/h3-11,17-18,21H,12-16H2,1-2H3,(H,32,33,34)/t18-,21+/m0/s1.
What are the key properties of (2-chlorophenyl)-[(2S,4R)-4-[[6-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-methylquinazolin-2-yl]amino]-2-methylpiperidin-1-yl]methanone?
(2-chlorophenyl)-[(2S,4R)-4-[[6-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-methylquinazolin-2-yl]amino]-2-methylpiperidin-1-yl]methanone has a molecular weight of 529.04 g/mol, XLogP of 6.14, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chlorophenyl)-[(2S,4R)-4-[[6-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-methylquinazolin-2-yl]amino]-2-methylpiperidin-1-yl]methanone is sourced from PubChem (CID 164821027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).