N-[(2S,4S,4aS,8R,8aR)-8-hydroxy-4,7-dimethyl-2-piperidin-3-yl-2,3,4a,5,8,8a-hexahydrochromen-4-yl]acetamide

C18H30N2O3 — CID 110154010

IUPACN-[(2S,4S,4aS,8R,8aR)-8-hydroxy-4,7-dimethyl-2-piperidin-3-yl-2,3,4a,5,8,8a-hexahydrochromen-4-yl]acetamide
SMILESCC(=O)N[C@@]1(C)C[C@@H](C2CCCNC2)O[C@H]2[C@H](O)C(C)=CC[C@H]21
InChIInChI=1S/C18H30N2O3/c1-11-6-7-14-17(16(11)22)23-15(13-5-4-8-19-10-13)9-18(14,3)20-12(2)21/h6,13-17,19,22H,4-5,7-10H2,1-3H3,(H,20,21)/t13?,14-,15+,16-,17-,18+/m1/s1
InChIKeyCHAZOMDODAIZCR-MZUHEJBXSA-N
MW322.45 g/mol
LogP1.37
Rot. Bonds2

About N-[(2S,4S,4aS,8R,8aR)-8-hydroxy-4,7-dimethyl-2-piperidin-3-yl-2,3,4a,5,8,8a-hexahydrochromen-4-yl]acetamide

N-[(2S,4S,4aS,8R,8aR)-8-hydroxy-4,7-dimethyl-2-piperidin-3-yl-2,3,4a,5,8,8a-hexahydrochromen-4-yl]acetamide (PubChem CID 110154010) has the molecular formula C18H30N2O3 and a molecular weight of 322.45 g/mol. Its IUPAC name is N-[(2S,4S,4aS,8R,8aR)-8-hydroxy-4,7-dimethyl-2-piperidin-3-yl-2,3,4a,5,8,8a-hexahydrochromen-4-yl]acetamide.

Molecular Properties

Compound NameN-[(2S,4S,4aS,8R,8aR)-8-hydroxy-4,7-dimethyl-2-piperidin-3-yl-2,3,4a,5,8,8a-hexahydrochromen-4-yl]acetamide
PubChem CID110154010
Molecular FormulaC18H30N2O3
Molecular Weight322.45 g/mol
Exact Mass322.23
IUPAC NameN-[(2S,4S,4aS,8R,8aR)-8-hydroxy-4,7-dimethyl-2-piperidin-3-yl-2,3,4a,5,8,8a-hexahydrochromen-4-yl]acetamide
SMILESCC(=O)N[C@@]1(C)C[C@@H](C2CCCNC2)O[C@H]2[C@H](O)C(C)=CC[C@H]21
InChIInChI=1S/C18H30N2O3/c1-11-6-7-14-17(16(11)22)23-15(13-5-4-8-19-10-13)9-18(14,3)20-12(2)21/h6,13-17,19,22H,4-5,7-10H2,1-3H3,(H,20,21)/t13?,14-,15+,16-,17-,18+/m1/s1
InChIKeyCHAZOMDODAIZCR-MZUHEJBXSA-N
XLogP1.37
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 51.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,4S,4aS,8R,8aR)-8-hydroxy-4,7-dimethyl-2-piperidin-3-yl-2,3,4a,5,8,8a-hexahydrochromen-4-yl]acetamide?
The IUPAC name of N-[(2S,4S,4aS,8R,8aR)-8-hydroxy-4,7-dimethyl-2-piperidin-3-yl-2,3,4a,5,8,8a-hexahydrochromen-4-yl]acetamide (CID 110154010) is N-[(2S,4S,4aS,8R,8aR)-8-hydroxy-4,7-dimethyl-2-piperidin-3-yl-2,3,4a,5,8,8a-hexahydrochromen-4-yl]acetamide.
What is the SMILES notation for N-[(2S,4S,4aS,8R,8aR)-8-hydroxy-4,7-dimethyl-2-piperidin-3-yl-2,3,4a,5,8,8a-hexahydrochromen-4-yl]acetamide?
The canonical SMILES for N-[(2S,4S,4aS,8R,8aR)-8-hydroxy-4,7-dimethyl-2-piperidin-3-yl-2,3,4a,5,8,8a-hexahydrochromen-4-yl]acetamide is CC(=O)N[C@@]1(C)C[C@@H](C2CCCNC2)O[C@H]2[C@H](O)C(C)=CC[C@H]21.
What is the InChIKey of N-[(2S,4S,4aS,8R,8aR)-8-hydroxy-4,7-dimethyl-2-piperidin-3-yl-2,3,4a,5,8,8a-hexahydrochromen-4-yl]acetamide?
The InChIKey is CHAZOMDODAIZCR-MZUHEJBXSA-N. The full InChI is InChI=1S/C18H30N2O3/c1-11-6-7-14-17(16(11)22)23-15(13-5-4-8-19-10-13)9-18(14,3)20-12(2)21/h6,13-17,19,22H,4-5,7-10H2,1-3H3,(H,20,21)/t13?,14-,15+,16-,17-,18+/m1/s1.
What are the key properties of N-[(2S,4S,4aS,8R,8aR)-8-hydroxy-4,7-dimethyl-2-piperidin-3-yl-2,3,4a,5,8,8a-hexahydrochromen-4-yl]acetamide?
N-[(2S,4S,4aS,8R,8aR)-8-hydroxy-4,7-dimethyl-2-piperidin-3-yl-2,3,4a,5,8,8a-hexahydrochromen-4-yl]acetamide has a molecular weight of 322.45 g/mol, XLogP of 1.37, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,4S,4aS,8R,8aR)-8-hydroxy-4,7-dimethyl-2-piperidin-3-yl-2,3,4a,5,8,8a-hexahydrochromen-4-yl]acetamide is sourced from PubChem (CID 110154010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).