tert-butyl (3R,4S)-3-[cyclopropyl(2,3-dihydro-1H-indol-3-ylmethyl)carbamoyl]-4-[3-[4-(2-piperidin-1-ylethoxy)phenyl]phenyl]piperidine-1-carboxylate

C42H54N4O4 — CID 70951636

IUPACtert-butyl (3R,4S)-3-[cyclopropyl(2,3-dihydro-1H-indol-3-ylmethyl)carbamoyl]-4-[3-[4-(2-piperidin-1-ylethoxy)phenyl]phenyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](c2cccc(-c3ccc(OCCN4CCCCC4)cc3)c2)[C@@H](C(=O)N(CC2CNc3ccccc32)C2CC2)C1
InChIInChI=1S/C42H54N4O4/c1-42(2,3)50-41(48)45-23-20-36(38(29-45)40(47)46(34-16-17-34)28-33-27-43-39-13-6-5-12-37(33)39)32-11-9-10-31(26-32)30-14-18-35(19-15-30)49-25-24-44-21-7-4-8-22-44/h5-6,9-15,18-19,26,33-34,36,38,43H,4,7-8,16-17,20-25,27-29H2,1-3H3/t33?,36-,38+/m1/s1
InChIKeyUBNXYNMBCZJTLQ-RBVQTJJVSA-N
MW678.92 g/mol
LogP7.76
Rot. Bonds10

About tert-butyl (3R,4S)-3-[cyclopropyl(2,3-dihydro-1H-indol-3-ylmethyl)carbamoyl]-4-[3-[4-(2-piperidin-1-ylethoxy)phenyl]phenyl]piperidine-1-carboxylate

tert-butyl (3R,4S)-3-[cyclopropyl(2,3-dihydro-1H-indol-3-ylmethyl)carbamoyl]-4-[3-[4-(2-piperidin-1-ylethoxy)phenyl]phenyl]piperidine-1-carboxylate (PubChem CID 70951636) has the molecular formula C42H54N4O4 and a molecular weight of 678.92 g/mol. Its IUPAC name is tert-butyl (3R,4S)-3-[cyclopropyl(2,3-dihydro-1H-indol-3-ylmethyl)carbamoyl]-4-[3-[4-(2-piperidin-1-ylethoxy)phenyl]phenyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,4S)-3-[cyclopropyl(2,3-dihydro-1H-indol-3-ylmethyl)carbamoyl]-4-[3-[4-(2-piperidin-1-ylethoxy)phenyl]phenyl]piperidine-1-carboxylate
PubChem CID70951636
Molecular FormulaC42H54N4O4
Molecular Weight678.92 g/mol
Exact Mass678.41
IUPAC Nametert-butyl (3R,4S)-3-[cyclopropyl(2,3-dihydro-1H-indol-3-ylmethyl)carbamoyl]-4-[3-[4-(2-piperidin-1-ylethoxy)phenyl]phenyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](c2cccc(-c3ccc(OCCN4CCCCC4)cc3)c2)[C@@H](C(=O)N(CC2CNc3ccccc32)C2CC2)C1
InChIInChI=1S/C42H54N4O4/c1-42(2,3)50-41(48)45-23-20-36(38(29-45)40(47)46(34-16-17-34)28-33-27-43-39-13-6-5-12-37(33)39)32-11-9-10-31(26-32)30-14-18-35(19-15-30)49-25-24-44-21-7-4-8-22-44/h5-6,9-15,18-19,26,33-34,36,38,43H,4,7-8,16-17,20-25,27-29H2,1-3H3/t33?,36-,38+/m1/s1
InChIKeyUBNXYNMBCZJTLQ-RBVQTJJVSA-N
XLogP7.76
TPSA74.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.92
LogP ≤ 57.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl (3R,4S)-3-[cyclopropyl(2,3-dihydro-1H-indol-3-ylmethyl)carbamoyl]-4-[3-[4-(2-piperidin-1-ylethoxy)phenyl]phenyl]piperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4S)-3-[cyclopropyl(2,3-dihydro-1H-indol-3-ylmethyl)carbamoyl]-4-[3-[4-(2-piperidin-1-ylethoxy)phenyl]phenyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R,4S)-3-[cyclopropyl(2,3-dihydro-1H-indol-3-ylmethyl)carbamoyl]-4-[3-[4-(2-piperidin-1-ylethoxy)phenyl]phenyl]piperidine-1-carboxylate (CID 70951636) is tert-butyl (3R,4S)-3-[cyclopropyl(2,3-dihydro-1H-indol-3-ylmethyl)carbamoyl]-4-[3-[4-(2-piperidin-1-ylethoxy)phenyl]phenyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,4S)-3-[cyclopropyl(2,3-dihydro-1H-indol-3-ylmethyl)carbamoyl]-4-[3-[4-(2-piperidin-1-ylethoxy)phenyl]phenyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R,4S)-3-[cyclopropyl(2,3-dihydro-1H-indol-3-ylmethyl)carbamoyl]-4-[3-[4-(2-piperidin-1-ylethoxy)phenyl]phenyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@H](c2cccc(-c3ccc(OCCN4CCCCC4)cc3)c2)[C@@H](C(=O)N(CC2CNc3ccccc32)C2CC2)C1.
What is the InChIKey of tert-butyl (3R,4S)-3-[cyclopropyl(2,3-dihydro-1H-indol-3-ylmethyl)carbamoyl]-4-[3-[4-(2-piperidin-1-ylethoxy)phenyl]phenyl]piperidine-1-carboxylate?
The InChIKey is UBNXYNMBCZJTLQ-RBVQTJJVSA-N. The full InChI is InChI=1S/C42H54N4O4/c1-42(2,3)50-41(48)45-23-20-36(38(29-45)40(47)46(34-16-17-34)28-33-27-43-39-13-6-5-12-37(33)39)32-11-9-10-31(26-32)30-14-18-35(19-15-30)49-25-24-44-21-7-4-8-22-44/h5-6,9-15,18-19,26,33-34,36,38,43H,4,7-8,16-17,20-25,27-29H2,1-3H3/t33?,36-,38+/m1/s1.
What are the key properties of tert-butyl (3R,4S)-3-[cyclopropyl(2,3-dihydro-1H-indol-3-ylmethyl)carbamoyl]-4-[3-[4-(2-piperidin-1-ylethoxy)phenyl]phenyl]piperidine-1-carboxylate?
tert-butyl (3R,4S)-3-[cyclopropyl(2,3-dihydro-1H-indol-3-ylmethyl)carbamoyl]-4-[3-[4-(2-piperidin-1-ylethoxy)phenyl]phenyl]piperidine-1-carboxylate has a molecular weight of 678.92 g/mol, XLogP of 7.76, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4S)-3-[cyclopropyl(2,3-dihydro-1H-indol-3-ylmethyl)carbamoyl]-4-[3-[4-(2-piperidin-1-ylethoxy)phenyl]phenyl]piperidine-1-carboxylate is sourced from PubChem (CID 70951636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).