(1R,4aS,10aR)-6,8-diamino-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid

C20H30N2O2 — CID 44580587

IUPAC(1R,4aS,10aR)-6,8-diamino-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
SMILESCC(C)c1c(N)cc2c(c1N)CC[C@H]1[C@](C)(C(=O)O)CCC[C@]21C
InChIInChI=1S/C20H30N2O2/c1-11(2)16-14(21)10-13-12(17(16)22)6-7-15-19(13,3)8-5-9-20(15,4)18(23)24/h10-11,15H,5-9,21-22H2,1-4H3,(H,23,24)/t15-,19-,20-/m1/s1
InChIKeyNXNIIPKCJZYFSW-CDHQVMDDSA-N
MW330.47 g/mol
LogP4.07
Rot. Bonds2

About (1R,4aS,10aR)-6,8-diamino-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid

(1R,4aS,10aR)-6,8-diamino-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid (PubChem CID 44580587) has the molecular formula C20H30N2O2 and a molecular weight of 330.47 g/mol. Its IUPAC name is (1R,4aS,10aR)-6,8-diamino-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid.

Molecular Properties

Compound Name(1R,4aS,10aR)-6,8-diamino-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
PubChem CID44580587
Molecular FormulaC20H30N2O2
Molecular Weight330.47 g/mol
Exact Mass330.23
IUPAC Name(1R,4aS,10aR)-6,8-diamino-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
SMILESCC(C)c1c(N)cc2c(c1N)CC[C@H]1[C@](C)(C(=O)O)CCC[C@]21C
InChIInChI=1S/C20H30N2O2/c1-11(2)16-14(21)10-13-12(17(16)22)6-7-15-19(13,3)8-5-9-20(15,4)18(23)24/h10-11,15H,5-9,21-22H2,1-4H3,(H,23,24)/t15-,19-,20-/m1/s1
InChIKeyNXNIIPKCJZYFSW-CDHQVMDDSA-N
XLogP4.07
TPSA89.34 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.47
LogP ≤ 54.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,4aS,10aR)-6,8-diamino-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid?
The IUPAC name of (1R,4aS,10aR)-6,8-diamino-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid (CID 44580587) is (1R,4aS,10aR)-6,8-diamino-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid.
What is the SMILES notation for (1R,4aS,10aR)-6,8-diamino-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid?
The canonical SMILES for (1R,4aS,10aR)-6,8-diamino-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid is CC(C)c1c(N)cc2c(c1N)CC[C@H]1[C@](C)(C(=O)O)CCC[C@]21C.
What is the InChIKey of (1R,4aS,10aR)-6,8-diamino-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid?
The InChIKey is NXNIIPKCJZYFSW-CDHQVMDDSA-N. The full InChI is InChI=1S/C20H30N2O2/c1-11(2)16-14(21)10-13-12(17(16)22)6-7-15-19(13,3)8-5-9-20(15,4)18(23)24/h10-11,15H,5-9,21-22H2,1-4H3,(H,23,24)/t15-,19-,20-/m1/s1.
What are the key properties of (1R,4aS,10aR)-6,8-diamino-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid?
(1R,4aS,10aR)-6,8-diamino-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid has a molecular weight of 330.47 g/mol, XLogP of 4.07, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4aS,10aR)-6,8-diamino-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid is sourced from PubChem (CID 44580587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).