N-[[(1R,5S)-8-[2-(tert-butylamino)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]-3,4-dihydro-2H-chromene-6-carboxamide

C24H35N3O3 — CID 130191200

IUPACN-[[(1R,5S)-8-[2-(tert-butylamino)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]-3,4-dihydro-2H-chromene-6-carboxamide
SMILESCC(C)(C)NC(=O)CN1[C@@H]2CC[C@H]1CC(CNC(=O)c1ccc3c(c1)CCCO3)C2
InChIInChI=1S/C24H35N3O3/c1-24(2,3)26-22(28)15-27-19-7-8-20(27)12-16(11-19)14-25-23(29)18-6-9-21-17(13-18)5-4-10-30-21/h6,9,13,16,19-20H,4-5,7-8,10-12,14-15H2,1-3H3,(H,25,29)(H,26,28)/t16?,19-,20+
InChIKeyIPZLOZDDGMNNOZ-XGSMCBPESA-N
MW413.56 g/mol
LogP2.90
Rot. Bonds5

About N-[[(1R,5S)-8-[2-(tert-butylamino)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]-3,4-dihydro-2H-chromene-6-carboxamide

N-[[(1R,5S)-8-[2-(tert-butylamino)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]-3,4-dihydro-2H-chromene-6-carboxamide (PubChem CID 130191200) has the molecular formula C24H35N3O3 and a molecular weight of 413.56 g/mol. Its IUPAC name is N-[[(1R,5S)-8-[2-(tert-butylamino)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]-3,4-dihydro-2H-chromene-6-carboxamide.

Molecular Properties

Compound NameN-[[(1R,5S)-8-[2-(tert-butylamino)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]-3,4-dihydro-2H-chromene-6-carboxamide
PubChem CID130191200
Molecular FormulaC24H35N3O3
Molecular Weight413.56 g/mol
Exact Mass413.27
IUPAC NameN-[[(1R,5S)-8-[2-(tert-butylamino)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]-3,4-dihydro-2H-chromene-6-carboxamide
SMILESCC(C)(C)NC(=O)CN1[C@@H]2CC[C@H]1CC(CNC(=O)c1ccc3c(c1)CCCO3)C2
InChIInChI=1S/C24H35N3O3/c1-24(2,3)26-22(28)15-27-19-7-8-20(27)12-16(11-19)14-25-23(29)18-6-9-21-17(13-18)5-4-10-30-21/h6,9,13,16,19-20H,4-5,7-8,10-12,14-15H2,1-3H3,(H,25,29)(H,26,28)/t16?,19-,20+
InChIKeyIPZLOZDDGMNNOZ-XGSMCBPESA-N
XLogP2.90
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.56
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[[(1R,5S)-8-[2-(tert-butylamino)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]-3,4-dihydro-2H-chromene-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[(1R,5S)-8-[2-(tert-butylamino)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]-3,4-dihydro-2H-chromene-6-carboxamide?
The IUPAC name of N-[[(1R,5S)-8-[2-(tert-butylamino)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]-3,4-dihydro-2H-chromene-6-carboxamide (CID 130191200) is N-[[(1R,5S)-8-[2-(tert-butylamino)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]-3,4-dihydro-2H-chromene-6-carboxamide.
What is the SMILES notation for N-[[(1R,5S)-8-[2-(tert-butylamino)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]-3,4-dihydro-2H-chromene-6-carboxamide?
The canonical SMILES for N-[[(1R,5S)-8-[2-(tert-butylamino)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]-3,4-dihydro-2H-chromene-6-carboxamide is CC(C)(C)NC(=O)CN1[C@@H]2CC[C@H]1CC(CNC(=O)c1ccc3c(c1)CCCO3)C2.
What is the InChIKey of N-[[(1R,5S)-8-[2-(tert-butylamino)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]-3,4-dihydro-2H-chromene-6-carboxamide?
The InChIKey is IPZLOZDDGMNNOZ-XGSMCBPESA-N. The full InChI is InChI=1S/C24H35N3O3/c1-24(2,3)26-22(28)15-27-19-7-8-20(27)12-16(11-19)14-25-23(29)18-6-9-21-17(13-18)5-4-10-30-21/h6,9,13,16,19-20H,4-5,7-8,10-12,14-15H2,1-3H3,(H,25,29)(H,26,28)/t16?,19-,20+.
What are the key properties of N-[[(1R,5S)-8-[2-(tert-butylamino)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]-3,4-dihydro-2H-chromene-6-carboxamide?
N-[[(1R,5S)-8-[2-(tert-butylamino)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]-3,4-dihydro-2H-chromene-6-carboxamide has a molecular weight of 413.56 g/mol, XLogP of 2.90, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1R,5S)-8-[2-(tert-butylamino)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]-3,4-dihydro-2H-chromene-6-carboxamide is sourced from PubChem (CID 130191200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).