4-N-[(1R,5S)-8-(5-acetyl-2-pyridinyl)-8-azabicyclo[3.2.1]octan-3-yl]-2-(butan-2-ylamino)benzene-1,4-dicarboxamide

C26H33N5O3 — CID 67404054

IUPAC4-N-[(1R,5S)-8-(5-acetyl-2-pyridinyl)-8-azabicyclo[3.2.1]octan-3-yl]-2-(butan-2-ylamino)benzene-1,4-dicarboxamide
SMILESCCC(C)Nc1cc(C(=O)NC2C[C@H]3CC[C@@H](C2)N3c2ccc(C(C)=O)cn2)ccc1C(N)=O
InChIInChI=1S/C26H33N5O3/c1-4-15(2)29-23-11-17(5-9-22(23)25(27)33)26(34)30-19-12-20-7-8-21(13-19)31(20)24-10-6-18(14-28-24)16(3)32/h5-6,9-11,14-15,19-21,29H,4,7-8,12-13H2,1-3H3,(H2,27,33)(H,30,34)/t15?,19?,20-,21+
InChIKeyDLZCQIHIVBUICD-RHFPHTTRSA-N
MW463.58 g/mol
LogP3.52
Rot. Bonds8

About 4-N-[(1R,5S)-8-(5-acetyl-2-pyridinyl)-8-azabicyclo[3.2.1]octan-3-yl]-2-(butan-2-ylamino)benzene-1,4-dicarboxamide

4-N-[(1R,5S)-8-(5-acetyl-2-pyridinyl)-8-azabicyclo[3.2.1]octan-3-yl]-2-(butan-2-ylamino)benzene-1,4-dicarboxamide (PubChem CID 67404054) has the molecular formula C26H33N5O3 and a molecular weight of 463.58 g/mol. Its IUPAC name is 4-N-[(1R,5S)-8-(5-acetyl-2-pyridinyl)-8-azabicyclo[3.2.1]octan-3-yl]-2-(butan-2-ylamino)benzene-1,4-dicarboxamide.

Molecular Properties

Compound Name4-N-[(1R,5S)-8-(5-acetyl-2-pyridinyl)-8-azabicyclo[3.2.1]octan-3-yl]-2-(butan-2-ylamino)benzene-1,4-dicarboxamide
PubChem CID67404054
Molecular FormulaC26H33N5O3
Molecular Weight463.58 g/mol
Exact Mass463.26
IUPAC Name4-N-[(1R,5S)-8-(5-acetyl-2-pyridinyl)-8-azabicyclo[3.2.1]octan-3-yl]-2-(butan-2-ylamino)benzene-1,4-dicarboxamide
SMILESCCC(C)Nc1cc(C(=O)NC2C[C@H]3CC[C@@H](C2)N3c2ccc(C(C)=O)cn2)ccc1C(N)=O
InChIInChI=1S/C26H33N5O3/c1-4-15(2)29-23-11-17(5-9-22(23)25(27)33)26(34)30-19-12-20-7-8-21(13-19)31(20)24-10-6-18(14-28-24)16(3)32/h5-6,9-11,14-15,19-21,29H,4,7-8,12-13H2,1-3H3,(H2,27,33)(H,30,34)/t15?,19?,20-,21+
InChIKeyDLZCQIHIVBUICD-RHFPHTTRSA-N
XLogP3.52
TPSA117.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.58
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-N-[(1R,5S)-8-(5-acetyl-2-pyridinyl)-8-azabicyclo[3.2.1]octan-3-yl]-2-(butan-2-ylamino)benzene-1,4-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-N-[(1R,5S)-8-(5-acetyl-2-pyridinyl)-8-azabicyclo[3.2.1]octan-3-yl]-2-(butan-2-ylamino)benzene-1,4-dicarboxamide?
The IUPAC name of 4-N-[(1R,5S)-8-(5-acetyl-2-pyridinyl)-8-azabicyclo[3.2.1]octan-3-yl]-2-(butan-2-ylamino)benzene-1,4-dicarboxamide (CID 67404054) is 4-N-[(1R,5S)-8-(5-acetyl-2-pyridinyl)-8-azabicyclo[3.2.1]octan-3-yl]-2-(butan-2-ylamino)benzene-1,4-dicarboxamide.
What is the SMILES notation for 4-N-[(1R,5S)-8-(5-acetyl-2-pyridinyl)-8-azabicyclo[3.2.1]octan-3-yl]-2-(butan-2-ylamino)benzene-1,4-dicarboxamide?
The canonical SMILES for 4-N-[(1R,5S)-8-(5-acetyl-2-pyridinyl)-8-azabicyclo[3.2.1]octan-3-yl]-2-(butan-2-ylamino)benzene-1,4-dicarboxamide is CCC(C)Nc1cc(C(=O)NC2C[C@H]3CC[C@@H](C2)N3c2ccc(C(C)=O)cn2)ccc1C(N)=O.
What is the InChIKey of 4-N-[(1R,5S)-8-(5-acetyl-2-pyridinyl)-8-azabicyclo[3.2.1]octan-3-yl]-2-(butan-2-ylamino)benzene-1,4-dicarboxamide?
The InChIKey is DLZCQIHIVBUICD-RHFPHTTRSA-N. The full InChI is InChI=1S/C26H33N5O3/c1-4-15(2)29-23-11-17(5-9-22(23)25(27)33)26(34)30-19-12-20-7-8-21(13-19)31(20)24-10-6-18(14-28-24)16(3)32/h5-6,9-11,14-15,19-21,29H,4,7-8,12-13H2,1-3H3,(H2,27,33)(H,30,34)/t15?,19?,20-,21+.
What are the key properties of 4-N-[(1R,5S)-8-(5-acetyl-2-pyridinyl)-8-azabicyclo[3.2.1]octan-3-yl]-2-(butan-2-ylamino)benzene-1,4-dicarboxamide?
4-N-[(1R,5S)-8-(5-acetyl-2-pyridinyl)-8-azabicyclo[3.2.1]octan-3-yl]-2-(butan-2-ylamino)benzene-1,4-dicarboxamide has a molecular weight of 463.58 g/mol, XLogP of 3.52, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(1R,5S)-8-(5-acetyl-2-pyridinyl)-8-azabicyclo[3.2.1]octan-3-yl]-2-(butan-2-ylamino)benzene-1,4-dicarboxamide is sourced from PubChem (CID 67404054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).