tert-butyl 6-[5-(6-methyl-5-propan-2-yloxycyclohepta-1,3,4,6-tetraen-1-yl)-1,3,4-thiadiazol-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

C27H31N3O3S — CID 91382611

IUPACtert-butyl 6-[5-(6-methyl-5-propan-2-yloxycyclohepta-1,3,4,6-tetraen-1-yl)-1,3,4-thiadiazol-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC1=CC(c2nnc(-c3ccc4c(c3)CCN(C(=O)OC(C)(C)C)C4)s2)=CC=C=C1OC(C)C
InChIInChI=1S/C27H31N3O3S/c1-17(2)32-23-9-7-8-20(14-18(23)3)24-28-29-25(34-24)21-10-11-22-16-30(13-12-19(22)15-21)26(31)33-27(4,5)6/h7-8,10-11,14-15,17H,12-13,16H2,1-6H3
InChIKeySBGDIBZMTPBXST-UHFFFAOYSA-N
MW477.63 g/mol
LogP6.31
Rot. Bonds4

About tert-butyl 6-[5-(6-methyl-5-propan-2-yloxycyclohepta-1,3,4,6-tetraen-1-yl)-1,3,4-thiadiazol-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

tert-butyl 6-[5-(6-methyl-5-propan-2-yloxycyclohepta-1,3,4,6-tetraen-1-yl)-1,3,4-thiadiazol-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 91382611) has the molecular formula C27H31N3O3S and a molecular weight of 477.63 g/mol. Its IUPAC name is tert-butyl 6-[5-(6-methyl-5-propan-2-yloxycyclohepta-1,3,4,6-tetraen-1-yl)-1,3,4-thiadiazol-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-[5-(6-methyl-5-propan-2-yloxycyclohepta-1,3,4,6-tetraen-1-yl)-1,3,4-thiadiazol-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID91382611
Molecular FormulaC27H31N3O3S
Molecular Weight477.63 g/mol
Exact Mass477.21
IUPAC Nametert-butyl 6-[5-(6-methyl-5-propan-2-yloxycyclohepta-1,3,4,6-tetraen-1-yl)-1,3,4-thiadiazol-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC1=CC(c2nnc(-c3ccc4c(c3)CCN(C(=O)OC(C)(C)C)C4)s2)=CC=C=C1OC(C)C
InChIInChI=1S/C27H31N3O3S/c1-17(2)32-23-9-7-8-20(14-18(23)3)24-28-29-25(34-24)21-10-11-22-16-30(13-12-19(22)15-21)26(31)33-27(4,5)6/h7-8,10-11,14-15,17H,12-13,16H2,1-6H3
InChIKeySBGDIBZMTPBXST-UHFFFAOYSA-N
XLogP6.31
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.63
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 6-[5-(6-methyl-5-propan-2-yloxycyclohepta-1,3,4,6-tetraen-1-yl)-1,3,4-thiadiazol-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 6-(3-bromophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 155426356
2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-6-carboxylic acid
CID 11357887
tert-butyl 6-cyclopropyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 139461198
tert-butyl 2-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
CID 67285462
tert-butyl 4-amino-5-[N-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-C-methylcarbonimidoyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 163617760
tert-butyl 6-amino-3,4-dihydro-1H-isoquinoline-2-carboxylate;hydrochloride
CID 53487766
tert-butyl 7-bromo-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate
CID 53397001
3-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,4,5-tetrahydro-3-benzazepine-7-carboxylic acid
CID 19381592
tert-butyl 6-(dimethylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 139461233
tert-butyl 7-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 84569944
2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]acetic acid
CID 145257982
tert-butyl 7-(difluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 166172529

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[5-(6-methyl-5-propan-2-yloxycyclohepta-1,3,4,6-tetraen-1-yl)-1,3,4-thiadiazol-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of tert-butyl 6-[5-(6-methyl-5-propan-2-yloxycyclohepta-1,3,4,6-tetraen-1-yl)-1,3,4-thiadiazol-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 91382611) is tert-butyl 6-[5-(6-methyl-5-propan-2-yloxycyclohepta-1,3,4,6-tetraen-1-yl)-1,3,4-thiadiazol-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl 6-[5-(6-methyl-5-propan-2-yloxycyclohepta-1,3,4,6-tetraen-1-yl)-1,3,4-thiadiazol-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl 6-[5-(6-methyl-5-propan-2-yloxycyclohepta-1,3,4,6-tetraen-1-yl)-1,3,4-thiadiazol-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is CC1=CC(c2nnc(-c3ccc4c(c3)CCN(C(=O)OC(C)(C)C)C4)s2)=CC=C=C1OC(C)C.
What is the InChIKey of tert-butyl 6-[5-(6-methyl-5-propan-2-yloxycyclohepta-1,3,4,6-tetraen-1-yl)-1,3,4-thiadiazol-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is SBGDIBZMTPBXST-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O3S/c1-17(2)32-23-9-7-8-20(14-18(23)3)24-28-29-25(34-24)21-10-11-22-16-30(13-12-19(22)15-21)26(31)33-27(4,5)6/h7-8,10-11,14-15,17H,12-13,16H2,1-6H3.
What are the key properties of tert-butyl 6-[5-(6-methyl-5-propan-2-yloxycyclohepta-1,3,4,6-tetraen-1-yl)-1,3,4-thiadiazol-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
tert-butyl 6-[5-(6-methyl-5-propan-2-yloxycyclohepta-1,3,4,6-tetraen-1-yl)-1,3,4-thiadiazol-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 477.63 g/mol, XLogP of 6.31, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[5-(6-methyl-5-propan-2-yloxycyclohepta-1,3,4,6-tetraen-1-yl)-1,3,4-thiadiazol-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 91382611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).