(NZ)-N-[(1S,3R,4S)-3-[4-[3-[1-[(1S,2S,3E,4S)-3-hydroxyimino-2-bicyclo[2.2.1]heptanyl]piperidin-4-yl]propyl]piperidin-1-yl]-2-bicyclo[2.2.1]heptanylidene]hydroxylamine

C27H44N4O2 — CID 125027561

IUPAC(NZ)-N-[(1S,3R,4S)-3-[4-[3-[1-[(1S,2S,3E,4S)-3-hydroxyimino-2-bicyclo[2.2.1]heptanyl]piperidin-4-yl]propyl]piperidin-1-yl]-2-bicyclo[2.2.1]heptanylidene]hydroxylamine
SMILESO/N=C1/[C@H]2CC[C@@H](C2)[C@H]1N1CCC(CCCC2CCN([C@@H]3/C(=N/O)[C@H]4CC[C@H]3C4)CC2)CC1
InChIInChI=1S/C27H44N4O2/c32-28-24-20-4-6-22(16-20)26(24)30-12-8-18(9-13-30)2-1-3-19-10-14-31(15-11-19)27-23-7-5-21(17-23)25(27)29-33/h18-23,26-27,32-33H,1-17H2/b28-24-,29-25+/t20-,21-,22-,23-,26+,27-/m0/s1
InChIKeyPWOVOQUQSFSBBG-GPQJEMKBSA-N
MW456.68 g/mol
LogP4.84
Rot. Bonds6

About (NZ)-N-[(1S,3R,4S)-3-[4-[3-[1-[(1S,2S,3E,4S)-3-hydroxyimino-2-bicyclo[2.2.1]heptanyl]piperidin-4-yl]propyl]piperidin-1-yl]-2-bicyclo[2.2.1]heptanylidene]hydroxylamine

(NZ)-N-[(1S,3R,4S)-3-[4-[3-[1-[(1S,2S,3E,4S)-3-hydroxyimino-2-bicyclo[2.2.1]heptanyl]piperidin-4-yl]propyl]piperidin-1-yl]-2-bicyclo[2.2.1]heptanylidene]hydroxylamine (PubChem CID 125027561) has the molecular formula C27H44N4O2 and a molecular weight of 456.68 g/mol. Its IUPAC name is (NZ)-N-[(1S,3R,4S)-3-[4-[3-[1-[(1S,2S,3E,4S)-3-hydroxyimino-2-bicyclo[2.2.1]heptanyl]piperidin-4-yl]propyl]piperidin-1-yl]-2-bicyclo[2.2.1]heptanylidene]hydroxylamine.

Molecular Properties

Compound Name(NZ)-N-[(1S,3R,4S)-3-[4-[3-[1-[(1S,2S,3E,4S)-3-hydroxyimino-2-bicyclo[2.2.1]heptanyl]piperidin-4-yl]propyl]piperidin-1-yl]-2-bicyclo[2.2.1]heptanylidene]hydroxylamine
PubChem CID125027561
Molecular FormulaC27H44N4O2
Molecular Weight456.68 g/mol
Exact Mass456.35
IUPAC Name(NZ)-N-[(1S,3R,4S)-3-[4-[3-[1-[(1S,2S,3E,4S)-3-hydroxyimino-2-bicyclo[2.2.1]heptanyl]piperidin-4-yl]propyl]piperidin-1-yl]-2-bicyclo[2.2.1]heptanylidene]hydroxylamine
SMILESO/N=C1/[C@H]2CC[C@@H](C2)[C@H]1N1CCC(CCCC2CCN([C@@H]3/C(=N/O)[C@H]4CC[C@H]3C4)CC2)CC1
InChIInChI=1S/C27H44N4O2/c32-28-24-20-4-6-22(16-20)26(24)30-12-8-18(9-13-30)2-1-3-19-10-14-31(15-11-19)27-23-7-5-21(17-23)25(27)29-33/h18-23,26-27,32-33H,1-17H2/b28-24-,29-25+/t20-,21-,22-,23-,26+,27-/m0/s1
InChIKeyPWOVOQUQSFSBBG-GPQJEMKBSA-N
XLogP4.84
TPSA71.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.68
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', '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 (NZ)-N-[(1S,3R,4S)-3-[4-[3-[1-[(1S,2S,3E,4S)-3-hydroxyimino-2-bicyclo[2.2.1]heptanyl]piperidin-4-yl]propyl]piperidin-1-yl]-2-bicyclo[2.2.1]heptanylidene]hydroxylamine?
The IUPAC name of (NZ)-N-[(1S,3R,4S)-3-[4-[3-[1-[(1S,2S,3E,4S)-3-hydroxyimino-2-bicyclo[2.2.1]heptanyl]piperidin-4-yl]propyl]piperidin-1-yl]-2-bicyclo[2.2.1]heptanylidene]hydroxylamine (CID 125027561) is (NZ)-N-[(1S,3R,4S)-3-[4-[3-[1-[(1S,2S,3E,4S)-3-hydroxyimino-2-bicyclo[2.2.1]heptanyl]piperidin-4-yl]propyl]piperidin-1-yl]-2-bicyclo[2.2.1]heptanylidene]hydroxylamine.
What is the SMILES notation for (NZ)-N-[(1S,3R,4S)-3-[4-[3-[1-[(1S,2S,3E,4S)-3-hydroxyimino-2-bicyclo[2.2.1]heptanyl]piperidin-4-yl]propyl]piperidin-1-yl]-2-bicyclo[2.2.1]heptanylidene]hydroxylamine?
The canonical SMILES for (NZ)-N-[(1S,3R,4S)-3-[4-[3-[1-[(1S,2S,3E,4S)-3-hydroxyimino-2-bicyclo[2.2.1]heptanyl]piperidin-4-yl]propyl]piperidin-1-yl]-2-bicyclo[2.2.1]heptanylidene]hydroxylamine is O/N=C1/[C@H]2CC[C@@H](C2)[C@H]1N1CCC(CCCC2CCN([C@@H]3/C(=N/O)[C@H]4CC[C@H]3C4)CC2)CC1.
What is the InChIKey of (NZ)-N-[(1S,3R,4S)-3-[4-[3-[1-[(1S,2S,3E,4S)-3-hydroxyimino-2-bicyclo[2.2.1]heptanyl]piperidin-4-yl]propyl]piperidin-1-yl]-2-bicyclo[2.2.1]heptanylidene]hydroxylamine?
The InChIKey is PWOVOQUQSFSBBG-GPQJEMKBSA-N. The full InChI is InChI=1S/C27H44N4O2/c32-28-24-20-4-6-22(16-20)26(24)30-12-8-18(9-13-30)2-1-3-19-10-14-31(15-11-19)27-23-7-5-21(17-23)25(27)29-33/h18-23,26-27,32-33H,1-17H2/b28-24-,29-25+/t20-,21-,22-,23-,26+,27-/m0/s1.
What are the key properties of (NZ)-N-[(1S,3R,4S)-3-[4-[3-[1-[(1S,2S,3E,4S)-3-hydroxyimino-2-bicyclo[2.2.1]heptanyl]piperidin-4-yl]propyl]piperidin-1-yl]-2-bicyclo[2.2.1]heptanylidene]hydroxylamine?
(NZ)-N-[(1S,3R,4S)-3-[4-[3-[1-[(1S,2S,3E,4S)-3-hydroxyimino-2-bicyclo[2.2.1]heptanyl]piperidin-4-yl]propyl]piperidin-1-yl]-2-bicyclo[2.2.1]heptanylidene]hydroxylamine has a molecular weight of 456.68 g/mol, XLogP of 4.84, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (NZ)-N-[(1S,3R,4S)-3-[4-[3-[1-[(1S,2S,3E,4S)-3-hydroxyimino-2-bicyclo[2.2.1]heptanyl]piperidin-4-yl]propyl]piperidin-1-yl]-2-bicyclo[2.2.1]heptanylidene]hydroxylamine is sourced from PubChem (CID 125027561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).