tert-butyl 4-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]piperazine-1-carboxylate

C39H54N6O5 — CID 131972001

IUPACtert-butyl 4-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]piperazine-1-carboxylate
SMILESCCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1
InChIInChI=1S/C39H54N6O5/c1-7-9-17-42(18-10-8-2)37(48)34-23-28(3)45(40-34)35-16-15-31(41-19-21-43(22-20-41)38(49)50-39(4,5)6)25-33(35)36(47)44-26-30-14-12-11-13-29(30)24-32(44)27-46/h11-16,23,25,32,46H,7-10,17-22,24,26-27H2,1-6H3/t32-/m0/s1
InChIKeyLQUKLURWLCDQQN-YTTGMZPUSA-N
MW686.90 g/mol
LogP5.84
Rot. Bonds11

About tert-butyl 4-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]piperazine-1-carboxylate

tert-butyl 4-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]piperazine-1-carboxylate (PubChem CID 131972001) has the molecular formula C39H54N6O5 and a molecular weight of 686.90 g/mol. Its IUPAC name is tert-butyl 4-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]piperazine-1-carboxylate
PubChem CID131972001
Molecular FormulaC39H54N6O5
Molecular Weight686.90 g/mol
Exact Mass686.42
IUPAC Nametert-butyl 4-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]piperazine-1-carboxylate
SMILESCCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1
InChIInChI=1S/C39H54N6O5/c1-7-9-17-42(18-10-8-2)37(48)34-23-28(3)45(40-34)35-16-15-31(41-19-21-43(22-20-41)38(49)50-39(4,5)6)25-33(35)36(47)44-26-30-14-12-11-13-29(30)24-32(44)27-46/h11-16,23,25,32,46H,7-10,17-22,24,26-27H2,1-6H3/t32-/m0/s1
InChIKeyLQUKLURWLCDQQN-YTTGMZPUSA-N
XLogP5.84
TPSA111.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.90
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl 4-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]piperazine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]piperazine-1-carboxylate (CID 131972001) is tert-butyl 4-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]piperazine-1-carboxylate is CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.
What is the InChIKey of tert-butyl 4-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]piperazine-1-carboxylate?
The InChIKey is LQUKLURWLCDQQN-YTTGMZPUSA-N. The full InChI is InChI=1S/C39H54N6O5/c1-7-9-17-42(18-10-8-2)37(48)34-23-28(3)45(40-34)35-16-15-31(41-19-21-43(22-20-41)38(49)50-39(4,5)6)25-33(35)36(47)44-26-30-14-12-11-13-29(30)24-32(44)27-46/h11-16,23,25,32,46H,7-10,17-22,24,26-27H2,1-6H3/t32-/m0/s1.
What are the key properties of tert-butyl 4-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]piperazine-1-carboxylate?
tert-butyl 4-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]piperazine-1-carboxylate has a molecular weight of 686.90 g/mol, XLogP of 5.84, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 131972001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).