(1S)-1-tert-butyl-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid

C25H30N2O3 — CID 126613299

IUPAC(1S)-1-tert-butyl-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
SMILESCC(C)(C)[C@H]1c2ccccc2CC(C(=O)N[C@@H]2CCCc3ccccc32)N1C(=O)O
InChIInChI=1S/C25H30N2O3/c1-25(2,3)22-19-13-7-5-10-17(19)15-21(27(22)24(29)30)23(28)26-20-14-8-11-16-9-4-6-12-18(16)20/h4-7,9-10,12-13,20-22H,8,11,14-15H2,1-3H3,(H,26,28)(H,29,30)/t20-,21?,22-/m1/s1
InChIKeyBSKDHZIJQIJQOJ-NHXNGRAPSA-N
MW406.53 g/mol
LogP4.87
Rot. Bonds2

About (1S)-1-tert-butyl-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid

(1S)-1-tert-butyl-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid (PubChem CID 126613299) has the molecular formula C25H30N2O3 and a molecular weight of 406.53 g/mol. Its IUPAC name is (1S)-1-tert-butyl-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid.

Molecular Properties

Compound Name(1S)-1-tert-butyl-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
PubChem CID126613299
Molecular FormulaC25H30N2O3
Molecular Weight406.53 g/mol
Exact Mass406.23
IUPAC Name(1S)-1-tert-butyl-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
SMILESCC(C)(C)[C@H]1c2ccccc2CC(C(=O)N[C@@H]2CCCc3ccccc32)N1C(=O)O
InChIInChI=1S/C25H30N2O3/c1-25(2,3)22-19-13-7-5-10-17(19)15-21(27(22)24(29)30)23(28)26-20-14-8-11-16-9-4-6-12-18(16)20/h4-7,9-10,12-13,20-22H,8,11,14-15H2,1-3H3,(H,26,28)(H,29,30)/t20-,21?,22-/m1/s1
InChIKeyBSKDHZIJQIJQOJ-NHXNGRAPSA-N
XLogP4.87
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (1S)-1-tert-butyl-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid with MolForge

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Related Compounds

(1S)-1-tert-butyl-7-hydroxy-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 138694463
tert-butyl 3-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 118293692
tert-butyl (2R)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 8927006
tert-butyl (2S)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate
CID 59415460
N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]cyclopropanecarboxamide
CID 7688429
(3S)-7-hydroxy-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 174211588
(3R)-5-oxo-1-phenyl-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-3-carboxamide
CID 93017475
2,2-dimethyl-N-[(5R)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]propanamide
CID 166867733
cis-(1R,2S)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]cyclopropane-1-carboxylic acid
CID 124670671
N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl fluoride
CID 90147743
3-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylic acid
CID 4104044
tert-butyl N-[5-oxo-3-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridin-6-yl]carbamate
CID 68760399

Frequently Asked Questions

What is the IUPAC name of (1S)-1-tert-butyl-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
The IUPAC name of (1S)-1-tert-butyl-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid (CID 126613299) is (1S)-1-tert-butyl-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid.
What is the SMILES notation for (1S)-1-tert-butyl-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
The canonical SMILES for (1S)-1-tert-butyl-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid is CC(C)(C)[C@H]1c2ccccc2CC(C(=O)N[C@@H]2CCCc3ccccc32)N1C(=O)O.
What is the InChIKey of (1S)-1-tert-butyl-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
The InChIKey is BSKDHZIJQIJQOJ-NHXNGRAPSA-N. The full InChI is InChI=1S/C25H30N2O3/c1-25(2,3)22-19-13-7-5-10-17(19)15-21(27(22)24(29)30)23(28)26-20-14-8-11-16-9-4-6-12-18(16)20/h4-7,9-10,12-13,20-22H,8,11,14-15H2,1-3H3,(H,26,28)(H,29,30)/t20-,21?,22-/m1/s1.
What are the key properties of (1S)-1-tert-butyl-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
(1S)-1-tert-butyl-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid has a molecular weight of 406.53 g/mol, XLogP of 4.87, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-tert-butyl-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid is sourced from PubChem (CID 126613299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).