(1S,3R,4S)-3-hydroxy-N'-[(1R,3R,4R)-3-hydroxy-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carbonyl]-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carbohydrazide

C22H36N2O4 — CID 98364011

IUPAC(1S,3R,4S)-3-hydroxy-N'-[(1R,3R,4R)-3-hydroxy-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carbonyl]-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carbohydrazide
SMILESCC1(C)[C@@]2(C(=O)NNC(=O)[C@@]34CC[C@](C)([C@H](O)C3)C4(C)C)CC[C@@]1(C)[C@H](O)C2
InChIInChI=1S/C22H36N2O4/c1-17(2)19(5)7-9-21(17,11-13(19)25)15(27)23-24-16(28)22-10-8-20(6,14(26)12-22)18(22,3)4/h13-14,25-26H,7-12H2,1-6H3,(H,23,27)(H,24,28)/t13-,14-,19-,20+,21-,22+/m1/s1
InChIKeyKTHKFBXSXFSTAX-GJGHLTEWSA-N
MW392.54 g/mol
LogP2.29
Rot. Bonds2

About (1S,3R,4S)-3-hydroxy-N'-[(1R,3R,4R)-3-hydroxy-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carbonyl]-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carbohydrazide

(1S,3R,4S)-3-hydroxy-N'-[(1R,3R,4R)-3-hydroxy-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carbonyl]-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carbohydrazide (PubChem CID 98364011) has the molecular formula C22H36N2O4 and a molecular weight of 392.54 g/mol. Its IUPAC name is (1S,3R,4S)-3-hydroxy-N'-[(1R,3R,4R)-3-hydroxy-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carbonyl]-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carbohydrazide.

Molecular Properties

Compound Name(1S,3R,4S)-3-hydroxy-N'-[(1R,3R,4R)-3-hydroxy-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carbonyl]-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carbohydrazide
PubChem CID98364011
Molecular FormulaC22H36N2O4
Molecular Weight392.54 g/mol
Exact Mass392.27
IUPAC Name(1S,3R,4S)-3-hydroxy-N'-[(1R,3R,4R)-3-hydroxy-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carbonyl]-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carbohydrazide
SMILESCC1(C)[C@@]2(C(=O)NNC(=O)[C@@]34CC[C@](C)([C@H](O)C3)C4(C)C)CC[C@@]1(C)[C@H](O)C2
InChIInChI=1S/C22H36N2O4/c1-17(2)19(5)7-9-21(17,11-13(19)25)15(27)23-24-16(28)22-10-8-20(6,14(26)12-22)18(22,3)4/h13-14,25-26H,7-12H2,1-6H3,(H,23,27)(H,24,28)/t13-,14-,19-,20+,21-,22+/m1/s1
InChIKeyKTHKFBXSXFSTAX-GJGHLTEWSA-N
XLogP2.29
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.54
LogP ≤ 52.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,3R,4S)-3-hydroxy-N'-[(1R,3R,4R)-3-hydroxy-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carbonyl]-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carbohydrazide with MolForge

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Related Compounds

methyl (1R,3R,4R)-3-hydroxy-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carboxylate
CID 6543385
N-(2-aminoethyl)-3-hydroxy-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carboxamide
CID 102547257
(1R,3R,4S)-N-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]-3-hydroxy-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carboxamide
CID 137027636
benzoyl 3-hydroxy-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carboxylate
CID 176891968
(1S,2S)-1,4,7,7-tetramethylbicyclo[2.2.1]heptan-2-ol
CID 130762416
1,4,7,7-tetramethylbicyclo[2.2.1]heptan-2-ol
CID 4633190
methyl 2-[(1S,3S,4R)-3-hydroxy-4,7,7-trimethyl-1-bicyclo[2.2.1]heptanyl]acetate
CID 98469645
2-[(1S,3S,4R)-3-hydroxy-4,7,7-trimethyl-1-bicyclo[2.2.1]heptanyl]acetic acid
CID 129374672
(3-hydroxy-4,7,7-trimethyl-1-bicyclo[2.2.1]heptanyl)-(2-methyl-2,3-dihydroindol-1-yl)methanone
CID 4713555
3-hydroxy-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carbaldehyde
CID 175429669
methyl (1S,3S,4R)-3-amino-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carboxylate
CID 97036353
3-hydroxy-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carbonitrile
CID 18801984

Frequently Asked Questions

What is the IUPAC name of (1S,3R,4S)-3-hydroxy-N'-[(1R,3R,4R)-3-hydroxy-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carbonyl]-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carbohydrazide?
The IUPAC name of (1S,3R,4S)-3-hydroxy-N'-[(1R,3R,4R)-3-hydroxy-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carbonyl]-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carbohydrazide (CID 98364011) is (1S,3R,4S)-3-hydroxy-N'-[(1R,3R,4R)-3-hydroxy-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carbonyl]-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carbohydrazide.
What is the SMILES notation for (1S,3R,4S)-3-hydroxy-N'-[(1R,3R,4R)-3-hydroxy-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carbonyl]-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carbohydrazide?
The canonical SMILES for (1S,3R,4S)-3-hydroxy-N'-[(1R,3R,4R)-3-hydroxy-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carbonyl]-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carbohydrazide is CC1(C)[C@@]2(C(=O)NNC(=O)[C@@]34CC[C@](C)([C@H](O)C3)C4(C)C)CC[C@@]1(C)[C@H](O)C2.
What is the InChIKey of (1S,3R,4S)-3-hydroxy-N'-[(1R,3R,4R)-3-hydroxy-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carbonyl]-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carbohydrazide?
The InChIKey is KTHKFBXSXFSTAX-GJGHLTEWSA-N. The full InChI is InChI=1S/C22H36N2O4/c1-17(2)19(5)7-9-21(17,11-13(19)25)15(27)23-24-16(28)22-10-8-20(6,14(26)12-22)18(22,3)4/h13-14,25-26H,7-12H2,1-6H3,(H,23,27)(H,24,28)/t13-,14-,19-,20+,21-,22+/m1/s1.
What are the key properties of (1S,3R,4S)-3-hydroxy-N'-[(1R,3R,4R)-3-hydroxy-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carbonyl]-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carbohydrazide?
(1S,3R,4S)-3-hydroxy-N'-[(1R,3R,4R)-3-hydroxy-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carbonyl]-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carbohydrazide has a molecular weight of 392.54 g/mol, XLogP of 2.29, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,4S)-3-hydroxy-N'-[(1R,3R,4R)-3-hydroxy-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carbonyl]-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carbohydrazide is sourced from PubChem (CID 98364011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).