[(1R,5S)-8-[5-[[(1S)-1-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]carbamoyl]-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamic acid

C27H36N6O3 — CID 68936921

IUPAC[(1R,5S)-8-[5-[[(1S)-1-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]carbamoyl]-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamic acid
SMILESC[C@H](NC(=O)c1ccc(N2[C@@H]3CC[C@H]2CC(NC(=O)O)C3)nc1)c1ccc(N2CCN(C)CC2)cc1
InChIInChI=1S/C27H36N6O3/c1-18(19-3-6-22(7-4-19)32-13-11-31(2)12-14-32)29-26(34)20-5-10-25(28-17-20)33-23-8-9-24(33)16-21(15-23)30-27(35)36/h3-7,10,17-18,21,23-24,30H,8-9,11-16H2,1-2H3,(H,29,34)(H,35,36)/t18-,21?,23-,24+/m0/s1
InChIKeyPUSPVHFKQGNRNC-IGDMTRFASA-N
MW492.62 g/mol
LogP3.09
Rot. Bonds6

About [(1R,5S)-8-[5-[[(1S)-1-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]carbamoyl]-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamic acid

[(1R,5S)-8-[5-[[(1S)-1-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]carbamoyl]-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamic acid (PubChem CID 68936921) has the molecular formula C27H36N6O3 and a molecular weight of 492.62 g/mol. Its IUPAC name is [(1R,5S)-8-[5-[[(1S)-1-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]carbamoyl]-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamic acid.

Molecular Properties

Compound Name[(1R,5S)-8-[5-[[(1S)-1-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]carbamoyl]-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamic acid
PubChem CID68936921
Molecular FormulaC27H36N6O3
Molecular Weight492.62 g/mol
Exact Mass492.28
IUPAC Name[(1R,5S)-8-[5-[[(1S)-1-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]carbamoyl]-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamic acid
SMILESC[C@H](NC(=O)c1ccc(N2[C@@H]3CC[C@H]2CC(NC(=O)O)C3)nc1)c1ccc(N2CCN(C)CC2)cc1
InChIInChI=1S/C27H36N6O3/c1-18(19-3-6-22(7-4-19)32-13-11-31(2)12-14-32)29-26(34)20-5-10-25(28-17-20)33-23-8-9-24(33)16-21(15-23)30-27(35)36/h3-7,10,17-18,21,23-24,30H,8-9,11-16H2,1-2H3,(H,29,34)(H,35,36)/t18-,21?,23-,24+/m0/s1
InChIKeyPUSPVHFKQGNRNC-IGDMTRFASA-N
XLogP3.09
TPSA101.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.62
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1R,5S)-8-[5-[[(1S)-1-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]carbamoyl]-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamic acid?
The IUPAC name of [(1R,5S)-8-[5-[[(1S)-1-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]carbamoyl]-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamic acid (CID 68936921) is [(1R,5S)-8-[5-[[(1S)-1-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]carbamoyl]-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamic acid.
What is the SMILES notation for [(1R,5S)-8-[5-[[(1S)-1-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]carbamoyl]-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamic acid?
The canonical SMILES for [(1R,5S)-8-[5-[[(1S)-1-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]carbamoyl]-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamic acid is C[C@H](NC(=O)c1ccc(N2[C@@H]3CC[C@H]2CC(NC(=O)O)C3)nc1)c1ccc(N2CCN(C)CC2)cc1.
What is the InChIKey of [(1R,5S)-8-[5-[[(1S)-1-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]carbamoyl]-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamic acid?
The InChIKey is PUSPVHFKQGNRNC-IGDMTRFASA-N. The full InChI is InChI=1S/C27H36N6O3/c1-18(19-3-6-22(7-4-19)32-13-11-31(2)12-14-32)29-26(34)20-5-10-25(28-17-20)33-23-8-9-24(33)16-21(15-23)30-27(35)36/h3-7,10,17-18,21,23-24,30H,8-9,11-16H2,1-2H3,(H,29,34)(H,35,36)/t18-,21?,23-,24+/m0/s1.
What are the key properties of [(1R,5S)-8-[5-[[(1S)-1-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]carbamoyl]-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamic acid?
[(1R,5S)-8-[5-[[(1S)-1-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]carbamoyl]-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamic acid has a molecular weight of 492.62 g/mol, XLogP of 3.09, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5S)-8-[5-[[(1S)-1-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]carbamoyl]-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamic acid is sourced from PubChem (CID 68936921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).