(5S)-3-[2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]quinazolin-7-yl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one

C27H32N6O3 — CID 175714434

IUPAC(5S)-3-[2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]quinazolin-7-yl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
SMILESCOc1cc2c(cc1Nc1ncc3ccc(N4C[C@@]5(CCCNCC5)OC4=O)cc3n1)CN(C)CC2
InChIInChI=1S/C27H32N6O3/c1-32-11-6-18-13-24(35-2)23(12-20(18)16-32)31-25-29-15-19-4-5-21(14-22(19)30-25)33-17-27(36-26(33)34)7-3-9-28-10-8-27/h4-5,12-15,28H,3,6-11,16-17H2,1-2H3,(H,29,30,31)/t27-/m0/s1
InChIKeyOBNFYNMKZXXEPE-MHZLTWQESA-N
MW488.59 g/mol
LogP3.84
Rot. Bonds4

About (5S)-3-[2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]quinazolin-7-yl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one

(5S)-3-[2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]quinazolin-7-yl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one (PubChem CID 175714434) has the molecular formula C27H32N6O3 and a molecular weight of 488.59 g/mol. Its IUPAC name is (5S)-3-[2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]quinazolin-7-yl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one.

Molecular Properties

Compound Name(5S)-3-[2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]quinazolin-7-yl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
PubChem CID175714434
Molecular FormulaC27H32N6O3
Molecular Weight488.59 g/mol
Exact Mass488.25
IUPAC Name(5S)-3-[2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]quinazolin-7-yl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
SMILESCOc1cc2c(cc1Nc1ncc3ccc(N4C[C@@]5(CCCNCC5)OC4=O)cc3n1)CN(C)CC2
InChIInChI=1S/C27H32N6O3/c1-32-11-6-18-13-24(35-2)23(12-20(18)16-32)31-25-29-15-19-4-5-21(14-22(19)30-25)33-17-27(36-26(33)34)7-3-9-28-10-8-27/h4-5,12-15,28H,3,6-11,16-17H2,1-2H3,(H,29,30,31)/t27-/m0/s1
InChIKeyOBNFYNMKZXXEPE-MHZLTWQESA-N
XLogP3.84
TPSA91.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.59
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (5S)-3-[2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]quinazolin-7-yl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one with MolForge

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Launch Full Analysis

Related Compounds

(4R)-3-[2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]quinazolin-7-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 163290706
3-[(3S)-1-[2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]quinazolin-7-yl]piperidin-3-yl]-1,3-oxazolidin-2-one
CID 163290956
N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-amine
CID 163290990
4-[[2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]quinazolin-7-yl]amino]cyclohexan-1-ol
CID 163290805
6-methoxy-2-methyl-N-(1H-pyrazolo[3,4-d]pyrimidin-6-yl)-3,4-dihydro-1H-isoquinolin-7-amine
CID 165171835
N-(7-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-7-[1-(oxan-2-yl)pyrazol-4-yl]quinazolin-2-amine
CID 170039250
[6-[[2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]quinazolin-7-yl]amino]-2-pyridinyl]methanol
CID 163290781
5-chloro-4-N-(2-dimethylphosphoryl-5-fluorophenyl)-2-N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrimidine-2,4-diamine
CID 174055211
5-amino-8-cyclohexyl-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrido[2,3-d]pyrimidin-7-one
CID 177309638
6-methoxy-2-methyl-N-[3-methyl-1-(oxetan-3-yl)pyrazolo[3,4-d]pyrimidin-6-yl]-3,4-dihydro-1H-isoquinolin-7-amine
CID 165171905
4-[5-chloro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]oxy-3-methylphenol
CID 170076545
6-methoxy-2-methyl-N-[1-(pyrrolidin-2-ylmethyl)pyrazolo[3,4-d]pyrimidin-6-yl]-3,4-dihydro-1H-isoquinolin-7-amine
CID 174213611

Frequently Asked Questions

What is the IUPAC name of (5S)-3-[2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]quinazolin-7-yl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one?
The IUPAC name of (5S)-3-[2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]quinazolin-7-yl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one (CID 175714434) is (5S)-3-[2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]quinazolin-7-yl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one.
What is the SMILES notation for (5S)-3-[2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]quinazolin-7-yl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one?
The canonical SMILES for (5S)-3-[2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]quinazolin-7-yl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one is COc1cc2c(cc1Nc1ncc3ccc(N4C[C@@]5(CCCNCC5)OC4=O)cc3n1)CN(C)CC2.
What is the InChIKey of (5S)-3-[2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]quinazolin-7-yl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one?
The InChIKey is OBNFYNMKZXXEPE-MHZLTWQESA-N. The full InChI is InChI=1S/C27H32N6O3/c1-32-11-6-18-13-24(35-2)23(12-20(18)16-32)31-25-29-15-19-4-5-21(14-22(19)30-25)33-17-27(36-26(33)34)7-3-9-28-10-8-27/h4-5,12-15,28H,3,6-11,16-17H2,1-2H3,(H,29,30,31)/t27-/m0/s1.
What are the key properties of (5S)-3-[2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]quinazolin-7-yl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one?
(5S)-3-[2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]quinazolin-7-yl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one has a molecular weight of 488.59 g/mol, XLogP of 3.84, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-[2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]quinazolin-7-yl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one is sourced from PubChem (CID 175714434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).