2-(tert-butylamino)-4-N-[(1S,5R)-8-[5-(cyclopropanecarbonyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]-5-methylbenzene-1,4-dicarboxamide

C29H37N5O3 — CID 67403464

IUPAC2-(tert-butylamino)-4-N-[(1S,5R)-8-[5-(cyclopropanecarbonyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]-5-methylbenzene-1,4-dicarboxamide
SMILESCc1cc(C(N)=O)c(NC(C)(C)C)cc1C(=O)NC1C[C@H]2CC[C@@H](C1)N2c1ccc(C(=O)C2CC2)cn1
InChIInChI=1S/C29H37N5O3/c1-16-11-23(27(30)36)24(33-29(2,3)4)14-22(16)28(37)32-19-12-20-8-9-21(13-19)34(20)25-10-7-18(15-31-25)26(35)17-5-6-17/h7,10-11,14-15,17,19-21,33H,5-6,8-9,12-13H2,1-4H3,(H2,30,36)(H,32,37)/t19?,20-,21+
InChIKeyJICXAOUQJGHAGO-SEJPIABJSA-N
MW503.65 g/mol
LogP4.22
Rot. Bonds7

About 2-(tert-butylamino)-4-N-[(1S,5R)-8-[5-(cyclopropanecarbonyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]-5-methylbenzene-1,4-dicarboxamide

2-(tert-butylamino)-4-N-[(1S,5R)-8-[5-(cyclopropanecarbonyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]-5-methylbenzene-1,4-dicarboxamide (PubChem CID 67403464) has the molecular formula C29H37N5O3 and a molecular weight of 503.65 g/mol. Its IUPAC name is 2-(tert-butylamino)-4-N-[(1S,5R)-8-[5-(cyclopropanecarbonyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]-5-methylbenzene-1,4-dicarboxamide.

Molecular Properties

Compound Name2-(tert-butylamino)-4-N-[(1S,5R)-8-[5-(cyclopropanecarbonyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]-5-methylbenzene-1,4-dicarboxamide
PubChem CID67403464
Molecular FormulaC29H37N5O3
Molecular Weight503.65 g/mol
Exact Mass503.29
IUPAC Name2-(tert-butylamino)-4-N-[(1S,5R)-8-[5-(cyclopropanecarbonyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]-5-methylbenzene-1,4-dicarboxamide
SMILESCc1cc(C(N)=O)c(NC(C)(C)C)cc1C(=O)NC1C[C@H]2CC[C@@H](C1)N2c1ccc(C(=O)C2CC2)cn1
InChIInChI=1S/C29H37N5O3/c1-16-11-23(27(30)36)24(33-29(2,3)4)14-22(16)28(37)32-19-12-20-8-9-21(13-19)34(20)25-10-7-18(15-31-25)26(35)17-5-6-17/h7,10-11,14-15,17,19-21,33H,5-6,8-9,12-13H2,1-4H3,(H2,30,36)(H,32,37)/t19?,20-,21+
InChIKeyJICXAOUQJGHAGO-SEJPIABJSA-N
XLogP4.22
TPSA117.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.65
LogP ≤ 54.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-(tert-butylamino)-4-N-[(1S,5R)-8-[5-(cyclopropanecarbonyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]-5-methylbenzene-1,4-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(tert-butylamino)-4-N-[(1S,5R)-8-[5-(cyclopropanecarbonyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]-5-methylbenzene-1,4-dicarboxamide?
The IUPAC name of 2-(tert-butylamino)-4-N-[(1S,5R)-8-[5-(cyclopropanecarbonyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]-5-methylbenzene-1,4-dicarboxamide (CID 67403464) is 2-(tert-butylamino)-4-N-[(1S,5R)-8-[5-(cyclopropanecarbonyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]-5-methylbenzene-1,4-dicarboxamide.
What is the SMILES notation for 2-(tert-butylamino)-4-N-[(1S,5R)-8-[5-(cyclopropanecarbonyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]-5-methylbenzene-1,4-dicarboxamide?
The canonical SMILES for 2-(tert-butylamino)-4-N-[(1S,5R)-8-[5-(cyclopropanecarbonyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]-5-methylbenzene-1,4-dicarboxamide is Cc1cc(C(N)=O)c(NC(C)(C)C)cc1C(=O)NC1C[C@H]2CC[C@@H](C1)N2c1ccc(C(=O)C2CC2)cn1.
What is the InChIKey of 2-(tert-butylamino)-4-N-[(1S,5R)-8-[5-(cyclopropanecarbonyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]-5-methylbenzene-1,4-dicarboxamide?
The InChIKey is JICXAOUQJGHAGO-SEJPIABJSA-N. The full InChI is InChI=1S/C29H37N5O3/c1-16-11-23(27(30)36)24(33-29(2,3)4)14-22(16)28(37)32-19-12-20-8-9-21(13-19)34(20)25-10-7-18(15-31-25)26(35)17-5-6-17/h7,10-11,14-15,17,19-21,33H,5-6,8-9,12-13H2,1-4H3,(H2,30,36)(H,32,37)/t19?,20-,21+.
What are the key properties of 2-(tert-butylamino)-4-N-[(1S,5R)-8-[5-(cyclopropanecarbonyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]-5-methylbenzene-1,4-dicarboxamide?
2-(tert-butylamino)-4-N-[(1S,5R)-8-[5-(cyclopropanecarbonyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]-5-methylbenzene-1,4-dicarboxamide has a molecular weight of 503.65 g/mol, XLogP of 4.22, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(tert-butylamino)-4-N-[(1S,5R)-8-[5-(cyclopropanecarbonyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]-5-methylbenzene-1,4-dicarboxamide is sourced from PubChem (CID 67403464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).