(4aS)-4-(3-aminopropoxyimino)-1,1,4a-trimethyl-7-propan-2-yl-2,3,10,10a-tetrahydrophenanthren-9-one

C23H34N2O2 — CID 123350466

IUPAC(4aS)-4-(3-aminopropoxyimino)-1,1,4a-trimethyl-7-propan-2-yl-2,3,10,10a-tetrahydrophenanthren-9-one
SMILESCC(C)c1ccc2c(c1)C(=O)CC1C(C)(C)CCC(=NOCCCN)[C@]21C
InChIInChI=1S/C23H34N2O2/c1-15(2)16-7-8-18-17(13-16)19(26)14-20-22(3,4)10-9-21(23(18,20)5)25-27-12-6-11-24/h7-8,13,15,20H,6,9-12,14,24H2,1-5H3/t20?,23-/m1/s1
InChIKeyTUGFRLHSPBMQKE-GWQXNCQPSA-N
MW370.54 g/mol
LogP4.81
Rot. Bonds5

About (4aS)-4-(3-aminopropoxyimino)-1,1,4a-trimethyl-7-propan-2-yl-2,3,10,10a-tetrahydrophenanthren-9-one

(4aS)-4-(3-aminopropoxyimino)-1,1,4a-trimethyl-7-propan-2-yl-2,3,10,10a-tetrahydrophenanthren-9-one (PubChem CID 123350466) has the molecular formula C23H34N2O2 and a molecular weight of 370.54 g/mol. Its IUPAC name is (4aS)-4-(3-aminopropoxyimino)-1,1,4a-trimethyl-7-propan-2-yl-2,3,10,10a-tetrahydrophenanthren-9-one.

Molecular Properties

Compound Name(4aS)-4-(3-aminopropoxyimino)-1,1,4a-trimethyl-7-propan-2-yl-2,3,10,10a-tetrahydrophenanthren-9-one
PubChem CID123350466
Molecular FormulaC23H34N2O2
Molecular Weight370.54 g/mol
Exact Mass370.26
IUPAC Name(4aS)-4-(3-aminopropoxyimino)-1,1,4a-trimethyl-7-propan-2-yl-2,3,10,10a-tetrahydrophenanthren-9-one
SMILESCC(C)c1ccc2c(c1)C(=O)CC1C(C)(C)CCC(=NOCCCN)[C@]21C
InChIInChI=1S/C23H34N2O2/c1-15(2)16-7-8-18-17(13-16)19(26)14-20-22(3,4)10-9-21(23(18,20)5)25-27-12-6-11-24/h7-8,13,15,20H,6,9-12,14,24H2,1-5H3/t20?,23-/m1/s1
InChIKeyTUGFRLHSPBMQKE-GWQXNCQPSA-N
XLogP4.81
TPSA64.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.54
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_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 (4aS)-4-(3-aminopropoxyimino)-1,1,4a-trimethyl-7-propan-2-yl-2,3,10,10a-tetrahydrophenanthren-9-one?
The IUPAC name of (4aS)-4-(3-aminopropoxyimino)-1,1,4a-trimethyl-7-propan-2-yl-2,3,10,10a-tetrahydrophenanthren-9-one (CID 123350466) is (4aS)-4-(3-aminopropoxyimino)-1,1,4a-trimethyl-7-propan-2-yl-2,3,10,10a-tetrahydrophenanthren-9-one.
What is the SMILES notation for (4aS)-4-(3-aminopropoxyimino)-1,1,4a-trimethyl-7-propan-2-yl-2,3,10,10a-tetrahydrophenanthren-9-one?
The canonical SMILES for (4aS)-4-(3-aminopropoxyimino)-1,1,4a-trimethyl-7-propan-2-yl-2,3,10,10a-tetrahydrophenanthren-9-one is CC(C)c1ccc2c(c1)C(=O)CC1C(C)(C)CCC(=NOCCCN)[C@]21C.
What is the InChIKey of (4aS)-4-(3-aminopropoxyimino)-1,1,4a-trimethyl-7-propan-2-yl-2,3,10,10a-tetrahydrophenanthren-9-one?
The InChIKey is TUGFRLHSPBMQKE-GWQXNCQPSA-N. The full InChI is InChI=1S/C23H34N2O2/c1-15(2)16-7-8-18-17(13-16)19(26)14-20-22(3,4)10-9-21(23(18,20)5)25-27-12-6-11-24/h7-8,13,15,20H,6,9-12,14,24H2,1-5H3/t20?,23-/m1/s1.
What are the key properties of (4aS)-4-(3-aminopropoxyimino)-1,1,4a-trimethyl-7-propan-2-yl-2,3,10,10a-tetrahydrophenanthren-9-one?
(4aS)-4-(3-aminopropoxyimino)-1,1,4a-trimethyl-7-propan-2-yl-2,3,10,10a-tetrahydrophenanthren-9-one has a molecular weight of 370.54 g/mol, XLogP of 4.81, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS)-4-(3-aminopropoxyimino)-1,1,4a-trimethyl-7-propan-2-yl-2,3,10,10a-tetrahydrophenanthren-9-one is sourced from PubChem (CID 123350466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).