4-[1-(adamantane-1-carbonyl)piperidin-4-yl]-N-tert-butyl-N-[2-(hydroxymethyl)-3-(1H-indol-4-yloxy)propyl]piperidine-1-carboxamide

C38H56N4O4 — CID 71050916

IUPAC4-[1-(adamantane-1-carbonyl)piperidin-4-yl]-N-tert-butyl-N-[2-(hydroxymethyl)-3-(1H-indol-4-yloxy)propyl]piperidine-1-carboxamide
SMILESCC(C)(C)N(CC(CO)COc1cccc2[nH]ccc12)C(=O)N1CCC(C2CCN(C(=O)C34CC5CC(CC(C5)C3)C4)CC2)CC1
InChIInChI=1S/C38H56N4O4/c1-37(2,3)42(23-29(24-43)25-46-34-6-4-5-33-32(34)7-12-39-33)36(45)41-15-10-31(11-16-41)30-8-13-40(14-9-30)35(44)38-20-26-17-27(21-38)19-28(18-26)22-38/h4-7,12,26-31,39,43H,8-11,13-25H2,1-3H3
InChIKeyONWHAOHDTBCSEQ-UHFFFAOYSA-N
MW632.89 g/mol
LogP6.54
Rot. Bonds8

About 4-[1-(adamantane-1-carbonyl)piperidin-4-yl]-N-tert-butyl-N-[2-(hydroxymethyl)-3-(1H-indol-4-yloxy)propyl]piperidine-1-carboxamide

4-[1-(adamantane-1-carbonyl)piperidin-4-yl]-N-tert-butyl-N-[2-(hydroxymethyl)-3-(1H-indol-4-yloxy)propyl]piperidine-1-carboxamide (PubChem CID 71050916) has the molecular formula C38H56N4O4 and a molecular weight of 632.89 g/mol. Its IUPAC name is 4-[1-(adamantane-1-carbonyl)piperidin-4-yl]-N-tert-butyl-N-[2-(hydroxymethyl)-3-(1H-indol-4-yloxy)propyl]piperidine-1-carboxamide.

Molecular Properties

Compound Name4-[1-(adamantane-1-carbonyl)piperidin-4-yl]-N-tert-butyl-N-[2-(hydroxymethyl)-3-(1H-indol-4-yloxy)propyl]piperidine-1-carboxamide
PubChem CID71050916
Molecular FormulaC38H56N4O4
Molecular Weight632.89 g/mol
Exact Mass632.43
IUPAC Name4-[1-(adamantane-1-carbonyl)piperidin-4-yl]-N-tert-butyl-N-[2-(hydroxymethyl)-3-(1H-indol-4-yloxy)propyl]piperidine-1-carboxamide
SMILESCC(C)(C)N(CC(CO)COc1cccc2[nH]ccc12)C(=O)N1CCC(C2CCN(C(=O)C34CC5CC(CC(C5)C3)C4)CC2)CC1
InChIInChI=1S/C38H56N4O4/c1-37(2,3)42(23-29(24-43)25-46-34-6-4-5-33-32(34)7-12-39-33)36(45)41-15-10-31(11-16-41)30-8-13-40(14-9-30)35(44)38-20-26-17-27(21-38)19-28(18-26)22-38/h4-7,12,26-31,39,43H,8-11,13-25H2,1-3H3
InChIKeyONWHAOHDTBCSEQ-UHFFFAOYSA-N
XLogP6.54
TPSA89.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.89
LogP ≤ 56.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(adamantane-1-carbonyl)piperidin-4-yl]-N-tert-butyl-N-[2-(hydroxymethyl)-3-(1H-indol-4-yloxy)propyl]piperidine-1-carboxamide?
The IUPAC name of 4-[1-(adamantane-1-carbonyl)piperidin-4-yl]-N-tert-butyl-N-[2-(hydroxymethyl)-3-(1H-indol-4-yloxy)propyl]piperidine-1-carboxamide (CID 71050916) is 4-[1-(adamantane-1-carbonyl)piperidin-4-yl]-N-tert-butyl-N-[2-(hydroxymethyl)-3-(1H-indol-4-yloxy)propyl]piperidine-1-carboxamide.
What is the SMILES notation for 4-[1-(adamantane-1-carbonyl)piperidin-4-yl]-N-tert-butyl-N-[2-(hydroxymethyl)-3-(1H-indol-4-yloxy)propyl]piperidine-1-carboxamide?
The canonical SMILES for 4-[1-(adamantane-1-carbonyl)piperidin-4-yl]-N-tert-butyl-N-[2-(hydroxymethyl)-3-(1H-indol-4-yloxy)propyl]piperidine-1-carboxamide is CC(C)(C)N(CC(CO)COc1cccc2[nH]ccc12)C(=O)N1CCC(C2CCN(C(=O)C34CC5CC(CC(C5)C3)C4)CC2)CC1.
What is the InChIKey of 4-[1-(adamantane-1-carbonyl)piperidin-4-yl]-N-tert-butyl-N-[2-(hydroxymethyl)-3-(1H-indol-4-yloxy)propyl]piperidine-1-carboxamide?
The InChIKey is ONWHAOHDTBCSEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H56N4O4/c1-37(2,3)42(23-29(24-43)25-46-34-6-4-5-33-32(34)7-12-39-33)36(45)41-15-10-31(11-16-41)30-8-13-40(14-9-30)35(44)38-20-26-17-27(21-38)19-28(18-26)22-38/h4-7,12,26-31,39,43H,8-11,13-25H2,1-3H3.
What are the key properties of 4-[1-(adamantane-1-carbonyl)piperidin-4-yl]-N-tert-butyl-N-[2-(hydroxymethyl)-3-(1H-indol-4-yloxy)propyl]piperidine-1-carboxamide?
4-[1-(adamantane-1-carbonyl)piperidin-4-yl]-N-tert-butyl-N-[2-(hydroxymethyl)-3-(1H-indol-4-yloxy)propyl]piperidine-1-carboxamide has a molecular weight of 632.89 g/mol, XLogP of 6.54, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(adamantane-1-carbonyl)piperidin-4-yl]-N-tert-butyl-N-[2-(hydroxymethyl)-3-(1H-indol-4-yloxy)propyl]piperidine-1-carboxamide is sourced from PubChem (CID 71050916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).