N-[(2S)-6-(azepan-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-4-(1,3-dioxolan-2-ylmethoxy)benzamide

C28H36N2O4 — CID 59505786

IUPACN-[(2S)-6-(azepan-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-4-(1,3-dioxolan-2-ylmethoxy)benzamide
SMILESO=C(N[C@H]1CCc2cc(CN3CCCCCC3)ccc2C1)c1ccc(OCC2OCCO2)cc1
InChIInChI=1S/C28H36N2O4/c31-28(22-8-11-26(12-9-22)34-20-27-32-15-16-33-27)29-25-10-7-23-17-21(5-6-24(23)18-25)19-30-13-3-1-2-4-14-30/h5-6,8-9,11-12,17,25,27H,1-4,7,10,13-16,18-20H2,(H,29,31)/t25-/m0/s1
InChIKeyAXYIWAWHNRYZKZ-VWLOTQADSA-N
MW464.61 g/mol
LogP4.10
Rot. Bonds7

About N-[(2S)-6-(azepan-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-4-(1,3-dioxolan-2-ylmethoxy)benzamide

N-[(2S)-6-(azepan-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-4-(1,3-dioxolan-2-ylmethoxy)benzamide (PubChem CID 59505786) has the molecular formula C28H36N2O4 and a molecular weight of 464.61 g/mol. Its IUPAC name is N-[(2S)-6-(azepan-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-4-(1,3-dioxolan-2-ylmethoxy)benzamide.

Molecular Properties

Compound NameN-[(2S)-6-(azepan-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-4-(1,3-dioxolan-2-ylmethoxy)benzamide
PubChem CID59505786
Molecular FormulaC28H36N2O4
Molecular Weight464.61 g/mol
Exact Mass464.27
IUPAC NameN-[(2S)-6-(azepan-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-4-(1,3-dioxolan-2-ylmethoxy)benzamide
SMILESO=C(N[C@H]1CCc2cc(CN3CCCCCC3)ccc2C1)c1ccc(OCC2OCCO2)cc1
InChIInChI=1S/C28H36N2O4/c31-28(22-8-11-26(12-9-22)34-20-27-32-15-16-33-27)29-25-10-7-23-17-21(5-6-24(23)18-25)19-30-13-3-1-2-4-14-30/h5-6,8-9,11-12,17,25,27H,1-4,7,10,13-16,18-20H2,(H,29,31)/t25-/m0/s1
InChIKeyAXYIWAWHNRYZKZ-VWLOTQADSA-N
XLogP4.10
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.61
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-6-(azepan-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-4-(1,3-dioxolan-2-ylmethoxy)benzamide?
The IUPAC name of N-[(2S)-6-(azepan-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-4-(1,3-dioxolan-2-ylmethoxy)benzamide (CID 59505786) is N-[(2S)-6-(azepan-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-4-(1,3-dioxolan-2-ylmethoxy)benzamide.
What is the SMILES notation for N-[(2S)-6-(azepan-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-4-(1,3-dioxolan-2-ylmethoxy)benzamide?
The canonical SMILES for N-[(2S)-6-(azepan-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-4-(1,3-dioxolan-2-ylmethoxy)benzamide is O=C(N[C@H]1CCc2cc(CN3CCCCCC3)ccc2C1)c1ccc(OCC2OCCO2)cc1.
What is the InChIKey of N-[(2S)-6-(azepan-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-4-(1,3-dioxolan-2-ylmethoxy)benzamide?
The InChIKey is AXYIWAWHNRYZKZ-VWLOTQADSA-N. The full InChI is InChI=1S/C28H36N2O4/c31-28(22-8-11-26(12-9-22)34-20-27-32-15-16-33-27)29-25-10-7-23-17-21(5-6-24(23)18-25)19-30-13-3-1-2-4-14-30/h5-6,8-9,11-12,17,25,27H,1-4,7,10,13-16,18-20H2,(H,29,31)/t25-/m0/s1.
What are the key properties of N-[(2S)-6-(azepan-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-4-(1,3-dioxolan-2-ylmethoxy)benzamide?
N-[(2S)-6-(azepan-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-4-(1,3-dioxolan-2-ylmethoxy)benzamide has a molecular weight of 464.61 g/mol, XLogP of 4.10, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-6-(azepan-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-4-(1,3-dioxolan-2-ylmethoxy)benzamide is sourced from PubChem (CID 59505786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).