Naldemedine

Name: Naldemedine — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₃₂H₃₄N₄O₆ — CID 54732242

💊View drug profile → naldemedine

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

IUPAC(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,7,9-trihydroxy-N-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-2-yl]-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-6-carboxamide

SMILESCC(C)(NC(=O)C1=C(O)[C@@H]2Oc3c(O)ccc4c3[C@@]23CCN(CC2CC2)[C@H](C4)[C@]3(O)C1)c1nc(-c2ccccc2)no1

InChIInChI=1S/C32H34N4O6/c1-30(2,29-33-27(35-42-29)18-6-4-3-5-7-18)34-28(39)20-15-32(40)22-14-19-10-11-21(37)25-23(19)31(32,26(41-25)24(20)38)12-13-36(22)16-17-8-9-17/h3-7,10-11,17,22,26,37-38,40H,8-9,12-16H2,1-2H3,(H,34,39)/t22-,26+,31+,32-/m1/s1

InChIKeyAXQACEQYCPKDMV-RZAWKFBISA-N

MW570.65 g/mol

LogP3.48

Rot. Bonds6

About Naldemedine

Naldemedine (PubChem CID 54732242) has the molecular formula C₃₂H₃₄N₄O₆ and a molecular weight of 570.65 g/mol. Its IUPAC name is (4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,7,9-trihydroxy-N-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-2-yl]-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-6-carboxamide.

Molecular Properties

Compound Name	Naldemedine
PubChem CID	54732242
Molecular Formula	C₃₂H₃₄N₄O₆
Molecular Weight	570.65 g/mol
Exact Mass	570.25
IUPAC Name	(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,7,9-trihydroxy-N-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-2-yl]-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-6-carboxamide
SMILES	CC(C)(NC(=O)C1=C(O)[C@@H]2Oc3c(O)ccc4c3[C@@]23CCN(CC2CC2)[C@H](C4)[C@]3(O)C1)c1nc(-c2ccccc2)no1
InChI	InChI=1S/C32H34N4O6/c1-30(2,29-33-27(35-42-29)18-6-4-3-5-7-18)34-28(39)20-15-32(40)22-14-19-10-11-21(37)25-23(19)31(32,26(41-25)24(20)38)12-13-36(22)16-17-8-9-17/h3-7,10-11,17,22,26,37-38,40H,8-9,12-16H2,1-2H3,(H,34,39)/t22-,26+,31+,32-/m1/s1
InChIKey	AXQACEQYCPKDMV-RZAWKFBISA-N
XLogP	3.48
TPSA	141.18 Å²
H-Bond Donors	4
H-Bond Acceptors	9
Rotatable Bonds	6
Heavy Atoms	42
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.65
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Related Compounds

Frequently Asked Questions

What is the IUPAC name of Naldemedine?

The IUPAC name of Naldemedine (CID 54732242) is (4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,7,9-trihydroxy-N-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-2-yl]-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-6-carboxamide.

What is the SMILES notation for Naldemedine?

The canonical SMILES for Naldemedine is CC(C)(NC(=O)C1=C(O)[C@@H]2Oc3c(O)ccc4c3[C@@]23CCN(CC2CC2)[C@H](C4)[C@]3(O)C1)c1nc(-c2ccccc2)no1.

What is the InChIKey of Naldemedine?

The InChIKey is AXQACEQYCPKDMV-RZAWKFBISA-N. The full InChI is InChI=1S/C32H34N4O6/c1-30(2,29-33-27(35-42-29)18-6-4-3-5-7-18)34-28(39)20-15-32(40)22-14-19-10-11-21(37)25-23(19)31(32,26(41-25)24(20)38)12-13-36(22)16-17-8-9-17/h3-7,10-11,17,22,26,37-38,40H,8-9,12-16H2,1-2H3,(H,34,39)/t22-,26+,31+,32-/m1/s1.

What are the key properties of Naldemedine?

Naldemedine has a molecular weight of 570.65 g/mol, XLogP of 3.48, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for Naldemedine is sourced from PubChem (CID 54732242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Browse: Molecules: N · all molecules A–Z · drugs A–Z · protein targets A–Z.

Sources

PubChem CID 54732242 — identifiers, structure, computed properties (public domain)
DrugCentral drug card 5220 — approved-drug record (CC BY-SA 4.0)

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