(1S,5R)-3-[5-[(5-methoxy-2-adamantyl)carbamoyl]-6-(3-methylbutoxy)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid

C28H39N3O5 — CID 162671285

IUPAC(1S,5R)-3-[5-[(5-methoxy-2-adamantyl)carbamoyl]-6-(3-methylbutoxy)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
SMILESCOC12CC3CC(C1)C(NC(=O)c1ccc(N4C[C@@H]5C(C(=O)O)[C@@H]5C4)nc1OCCC(C)C)C(C3)C2
InChIInChI=1S/C28H39N3O5/c1-15(2)6-7-36-26-19(4-5-22(29-26)31-13-20-21(14-31)23(20)27(33)34)25(32)30-24-17-8-16-9-18(24)12-28(10-16,11-17)35-3/h4-5,15-18,20-21,23-24H,6-14H2,1-3H3,(H,30,32)(H,33,34)/t16?,17?,18?,20-,21+,23?,24?,28?
InChIKeyNJNLMZWJFYCTCM-KBHFUIPISA-N
MW497.64 g/mol
LogP3.60
Rot. Bonds9

About (1S,5R)-3-[5-[(5-methoxy-2-adamantyl)carbamoyl]-6-(3-methylbutoxy)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid

(1S,5R)-3-[5-[(5-methoxy-2-adamantyl)carbamoyl]-6-(3-methylbutoxy)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid (PubChem CID 162671285) has the molecular formula C28H39N3O5 and a molecular weight of 497.64 g/mol. Its IUPAC name is (1S,5R)-3-[5-[(5-methoxy-2-adamantyl)carbamoyl]-6-(3-methylbutoxy)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid.

Molecular Properties

Compound Name(1S,5R)-3-[5-[(5-methoxy-2-adamantyl)carbamoyl]-6-(3-methylbutoxy)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
PubChem CID162671285
Molecular FormulaC28H39N3O5
Molecular Weight497.64 g/mol
Exact Mass497.29
IUPAC Name(1S,5R)-3-[5-[(5-methoxy-2-adamantyl)carbamoyl]-6-(3-methylbutoxy)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
SMILESCOC12CC3CC(C1)C(NC(=O)c1ccc(N4C[C@@H]5C(C(=O)O)[C@@H]5C4)nc1OCCC(C)C)C(C3)C2
InChIInChI=1S/C28H39N3O5/c1-15(2)6-7-36-26-19(4-5-22(29-26)31-13-20-21(14-31)23(20)27(33)34)25(32)30-24-17-8-16-9-18(24)12-28(10-16,11-17)35-3/h4-5,15-18,20-21,23-24H,6-14H2,1-3H3,(H,30,32)(H,33,34)/t16?,17?,18?,20-,21+,23?,24?,28?
InChIKeyNJNLMZWJFYCTCM-KBHFUIPISA-N
XLogP3.60
TPSA100.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.64
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-3-[5-[(5-methoxy-2-adamantyl)carbamoyl]-6-(3-methylbutoxy)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid?
The IUPAC name of (1S,5R)-3-[5-[(5-methoxy-2-adamantyl)carbamoyl]-6-(3-methylbutoxy)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid (CID 162671285) is (1S,5R)-3-[5-[(5-methoxy-2-adamantyl)carbamoyl]-6-(3-methylbutoxy)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid.
What is the SMILES notation for (1S,5R)-3-[5-[(5-methoxy-2-adamantyl)carbamoyl]-6-(3-methylbutoxy)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid?
The canonical SMILES for (1S,5R)-3-[5-[(5-methoxy-2-adamantyl)carbamoyl]-6-(3-methylbutoxy)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid is COC12CC3CC(C1)C(NC(=O)c1ccc(N4C[C@@H]5C(C(=O)O)[C@@H]5C4)nc1OCCC(C)C)C(C3)C2.
What is the InChIKey of (1S,5R)-3-[5-[(5-methoxy-2-adamantyl)carbamoyl]-6-(3-methylbutoxy)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid?
The InChIKey is NJNLMZWJFYCTCM-KBHFUIPISA-N. The full InChI is InChI=1S/C28H39N3O5/c1-15(2)6-7-36-26-19(4-5-22(29-26)31-13-20-21(14-31)23(20)27(33)34)25(32)30-24-17-8-16-9-18(24)12-28(10-16,11-17)35-3/h4-5,15-18,20-21,23-24H,6-14H2,1-3H3,(H,30,32)(H,33,34)/t16?,17?,18?,20-,21+,23?,24?,28?.
What are the key properties of (1S,5R)-3-[5-[(5-methoxy-2-adamantyl)carbamoyl]-6-(3-methylbutoxy)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid?
(1S,5R)-3-[5-[(5-methoxy-2-adamantyl)carbamoyl]-6-(3-methylbutoxy)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid has a molecular weight of 497.64 g/mol, XLogP of 3.60, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-3-[5-[(5-methoxy-2-adamantyl)carbamoyl]-6-(3-methylbutoxy)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid is sourced from PubChem (CID 162671285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).