2-[(1R,5R)-3-(1-adamantylcarbamoylamino)-8-azabicyclo[3.2.1]octan-8-yl]-N-(2-methyl-4-nitrophenyl)acetamide

C27H37N5O4 — CID 98111281

IUPAC2-[(1R,5R)-3-(1-adamantylcarbamoylamino)-8-azabicyclo[3.2.1]octan-8-yl]-N-(2-methyl-4-nitrophenyl)acetamide
SMILESCc1cc([N+](=O)[O-])ccc1NC(=O)CN1[C@@H]2CC[C@@H]1CC(NC(=O)NC13CC4CC(CC(C4)C1)C3)C2
InChIInChI=1S/C27H37N5O4/c1-16-6-23(32(35)36)4-5-24(16)29-25(33)15-31-21-2-3-22(31)11-20(10-21)28-26(34)30-27-12-17-7-18(13-27)9-19(8-17)14-27/h4-6,17-22H,2-3,7-15H2,1H3,(H,29,33)(H2,28,30,34)/t17?,18?,19?,21-,22-,27?/m1/s1
InChIKeyMGRGFFNQRQXCDH-SFDMKYNQSA-N
MW495.62 g/mol
LogP4.11
Rot. Bonds6

About 2-[(1R,5R)-3-(1-adamantylcarbamoylamino)-8-azabicyclo[3.2.1]octan-8-yl]-N-(2-methyl-4-nitrophenyl)acetamide

2-[(1R,5R)-3-(1-adamantylcarbamoylamino)-8-azabicyclo[3.2.1]octan-8-yl]-N-(2-methyl-4-nitrophenyl)acetamide (PubChem CID 98111281) has the molecular formula C27H37N5O4 and a molecular weight of 495.62 g/mol. Its IUPAC name is 2-[(1R,5R)-3-(1-adamantylcarbamoylamino)-8-azabicyclo[3.2.1]octan-8-yl]-N-(2-methyl-4-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[(1R,5R)-3-(1-adamantylcarbamoylamino)-8-azabicyclo[3.2.1]octan-8-yl]-N-(2-methyl-4-nitrophenyl)acetamide
PubChem CID98111281
Molecular FormulaC27H37N5O4
Molecular Weight495.62 g/mol
Exact Mass495.28
IUPAC Name2-[(1R,5R)-3-(1-adamantylcarbamoylamino)-8-azabicyclo[3.2.1]octan-8-yl]-N-(2-methyl-4-nitrophenyl)acetamide
SMILESCc1cc([N+](=O)[O-])ccc1NC(=O)CN1[C@@H]2CC[C@@H]1CC(NC(=O)NC13CC4CC(CC(C4)C1)C3)C2
InChIInChI=1S/C27H37N5O4/c1-16-6-23(32(35)36)4-5-24(16)29-25(33)15-31-21-2-3-22(31)11-20(10-21)28-26(34)30-27-12-17-7-18(13-27)9-19(8-17)14-27/h4-6,17-22H,2-3,7-15H2,1H3,(H,29,33)(H2,28,30,34)/t17?,18?,19?,21-,22-,27?/m1/s1
InChIKeyMGRGFFNQRQXCDH-SFDMKYNQSA-N
XLogP4.11
TPSA116.61 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.62
LogP ≤ 54.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R,5R)-3-(1-adamantylcarbamoylamino)-8-azabicyclo[3.2.1]octan-8-yl]-N-(2-methyl-4-nitrophenyl)acetamide?
The IUPAC name of 2-[(1R,5R)-3-(1-adamantylcarbamoylamino)-8-azabicyclo[3.2.1]octan-8-yl]-N-(2-methyl-4-nitrophenyl)acetamide (CID 98111281) is 2-[(1R,5R)-3-(1-adamantylcarbamoylamino)-8-azabicyclo[3.2.1]octan-8-yl]-N-(2-methyl-4-nitrophenyl)acetamide.
What is the SMILES notation for 2-[(1R,5R)-3-(1-adamantylcarbamoylamino)-8-azabicyclo[3.2.1]octan-8-yl]-N-(2-methyl-4-nitrophenyl)acetamide?
The canonical SMILES for 2-[(1R,5R)-3-(1-adamantylcarbamoylamino)-8-azabicyclo[3.2.1]octan-8-yl]-N-(2-methyl-4-nitrophenyl)acetamide is Cc1cc([N+](=O)[O-])ccc1NC(=O)CN1[C@@H]2CC[C@@H]1CC(NC(=O)NC13CC4CC(CC(C4)C1)C3)C2.
What is the InChIKey of 2-[(1R,5R)-3-(1-adamantylcarbamoylamino)-8-azabicyclo[3.2.1]octan-8-yl]-N-(2-methyl-4-nitrophenyl)acetamide?
The InChIKey is MGRGFFNQRQXCDH-SFDMKYNQSA-N. The full InChI is InChI=1S/C27H37N5O4/c1-16-6-23(32(35)36)4-5-24(16)29-25(33)15-31-21-2-3-22(31)11-20(10-21)28-26(34)30-27-12-17-7-18(13-27)9-19(8-17)14-27/h4-6,17-22H,2-3,7-15H2,1H3,(H,29,33)(H2,28,30,34)/t17?,18?,19?,21-,22-,27?/m1/s1.
What are the key properties of 2-[(1R,5R)-3-(1-adamantylcarbamoylamino)-8-azabicyclo[3.2.1]octan-8-yl]-N-(2-methyl-4-nitrophenyl)acetamide?
2-[(1R,5R)-3-(1-adamantylcarbamoylamino)-8-azabicyclo[3.2.1]octan-8-yl]-N-(2-methyl-4-nitrophenyl)acetamide has a molecular weight of 495.62 g/mol, XLogP of 4.11, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,5R)-3-(1-adamantylcarbamoylamino)-8-azabicyclo[3.2.1]octan-8-yl]-N-(2-methyl-4-nitrophenyl)acetamide is sourced from PubChem (CID 98111281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).