(2Z)-2-[5-hydroxy-3,3a,6-trimethyl-6-[(Z)-prop-1-enyl]-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-7-ylidene]acetaldehyde;N-methylpyridin-2-amine

C27H40N2O2 — CID 143830263

IUPAC(2Z)-2-[5-hydroxy-3,3a,6-trimethyl-6-[(Z)-prop-1-enyl]-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-7-ylidene]acetaldehyde;N-methylpyridin-2-amine
SMILESC/C=C\C1(C)/C(=C\C=O)CCC2C1C(O)CC1(C)C(C)CCC21.CNc1ccccn1
InChIInChI=1S/C21H32O2.C6H8N2/c1-5-11-20(3)15(10-12-22)7-8-16-17-9-6-14(2)21(17,4)13-18(23)19(16)20;1-7-6-4-2-3-5-8-6/h5,10-12,14,16-19,23H,6-9,13H2,1-4H3;2-5H,1H3,(H,7,8)/b11-5-,15-10-;
InChIKeyWKSCPRJBCKALOI-ZBCMOLQYSA-N
MW424.63 g/mol
LogP5.66
Rot. Bonds3

About (2Z)-2-[5-hydroxy-3,3a,6-trimethyl-6-[(Z)-prop-1-enyl]-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-7-ylidene]acetaldehyde;N-methylpyridin-2-amine

(2Z)-2-[5-hydroxy-3,3a,6-trimethyl-6-[(Z)-prop-1-enyl]-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-7-ylidene]acetaldehyde;N-methylpyridin-2-amine (PubChem CID 143830263) has the molecular formula C27H40N2O2 and a molecular weight of 424.63 g/mol. Its IUPAC name is (2Z)-2-[5-hydroxy-3,3a,6-trimethyl-6-[(Z)-prop-1-enyl]-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-7-ylidene]acetaldehyde;N-methylpyridin-2-amine.

Molecular Properties

Compound Name(2Z)-2-[5-hydroxy-3,3a,6-trimethyl-6-[(Z)-prop-1-enyl]-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-7-ylidene]acetaldehyde;N-methylpyridin-2-amine
PubChem CID143830263
Molecular FormulaC27H40N2O2
Molecular Weight424.63 g/mol
Exact Mass424.31
IUPAC Name(2Z)-2-[5-hydroxy-3,3a,6-trimethyl-6-[(Z)-prop-1-enyl]-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-7-ylidene]acetaldehyde;N-methylpyridin-2-amine
SMILESC/C=C\C1(C)/C(=C\C=O)CCC2C1C(O)CC1(C)C(C)CCC21.CNc1ccccn1
InChIInChI=1S/C21H32O2.C6H8N2/c1-5-11-20(3)15(10-12-22)7-8-16-17-9-6-14(2)21(17,4)13-18(23)19(16)20;1-7-6-4-2-3-5-8-6/h5,10-12,14,16-19,23H,6-9,13H2,1-4H3;2-5H,1H3,(H,7,8)/b11-5-,15-10-;
InChIKeyWKSCPRJBCKALOI-ZBCMOLQYSA-N
XLogP5.66
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.63
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3,3a,6-trimethyl-7-methylidene-6-[(Z)-prop-1-enyl]-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-5-ol
CID 142985288
3,3a,6-trimethyl-7-methylidene-6-[(Z)-prop-1-enyl]-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-5-ol;ethane;methanamine;methane;methanol
CID 142985287
(2Z)-2-[(1S,7S)-8-hydroxy-11-(2-hydroxyacetyl)-6,10,13-trimethyl-6-[(Z)-prop-1-enyl]-12,14-dioxatetracyclo[8.6.0.02,7.011,15]hexadecan-5-ylidene]acetaldehyde
CID 142968243
9H-fluoren-9-ylmethyl N-[4-[hydroxy-[hydroxy-[2-[(7Z)-5-hydroxy-3a,6-dimethyl-7-(2-oxoethylidene)-6-[(Z)-prop-1-enyl]-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-3-yl]-2-oxoethoxy]phosphoryl]oxyphosphanyl]oxyphenyl]carbamate
CID 145293071
(2Z)-2-[(3S,6R)-3-acetyl-3a,6-dimethyl-6-[(Z)-prop-1-enyl]-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-7-ylidene]acetaldehyde
CID 142077757
methanol;N-methylpyridin-2-amine
CID 174971654
N-methylpyridin-2-amine;prop-1-ene
CID 90835690
(17R)-2,17,18-trimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-20-ol
CID 142985555
fluoromethane;2-[(6Z)-5-methyl-6-(2-oxoethylidene)-5-[(Z)-prop-1-enyl]-14-tetracyclo[8.5.0.01,13.04,9]pentadec-14-enyl]acetonitrile
CID 162688008
(8S,9S,10R,13S,14S,17S)-11-hydroxy-10,13,16-trimethyl-17-[2-(4-pyridin-2-ylpiperazin-1-yl)acetyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 67794224
(E)-3-amino-5-ethoxy-2-(methylamino)pent-2-enal;N-methylpyridin-2-amine
CID 144905858
(11S)-11-hydroxy-10,13-dimethyl-17-[2-([1,3]oxazolo[4,5-b]pyridin-2-ylsulfanyl)acetyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 70991462

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[5-hydroxy-3,3a,6-trimethyl-6-[(Z)-prop-1-enyl]-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-7-ylidene]acetaldehyde;N-methylpyridin-2-amine?
The IUPAC name of (2Z)-2-[5-hydroxy-3,3a,6-trimethyl-6-[(Z)-prop-1-enyl]-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-7-ylidene]acetaldehyde;N-methylpyridin-2-amine (CID 143830263) is (2Z)-2-[5-hydroxy-3,3a,6-trimethyl-6-[(Z)-prop-1-enyl]-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-7-ylidene]acetaldehyde;N-methylpyridin-2-amine.
What is the SMILES notation for (2Z)-2-[5-hydroxy-3,3a,6-trimethyl-6-[(Z)-prop-1-enyl]-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-7-ylidene]acetaldehyde;N-methylpyridin-2-amine?
The canonical SMILES for (2Z)-2-[5-hydroxy-3,3a,6-trimethyl-6-[(Z)-prop-1-enyl]-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-7-ylidene]acetaldehyde;N-methylpyridin-2-amine is C/C=C\C1(C)/C(=C\C=O)CCC2C1C(O)CC1(C)C(C)CCC21.CNc1ccccn1.
What is the InChIKey of (2Z)-2-[5-hydroxy-3,3a,6-trimethyl-6-[(Z)-prop-1-enyl]-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-7-ylidene]acetaldehyde;N-methylpyridin-2-amine?
The InChIKey is WKSCPRJBCKALOI-ZBCMOLQYSA-N. The full InChI is InChI=1S/C21H32O2.C6H8N2/c1-5-11-20(3)15(10-12-22)7-8-16-17-9-6-14(2)21(17,4)13-18(23)19(16)20;1-7-6-4-2-3-5-8-6/h5,10-12,14,16-19,23H,6-9,13H2,1-4H3;2-5H,1H3,(H,7,8)/b11-5-,15-10-;.
What are the key properties of (2Z)-2-[5-hydroxy-3,3a,6-trimethyl-6-[(Z)-prop-1-enyl]-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-7-ylidene]acetaldehyde;N-methylpyridin-2-amine?
(2Z)-2-[5-hydroxy-3,3a,6-trimethyl-6-[(Z)-prop-1-enyl]-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-7-ylidene]acetaldehyde;N-methylpyridin-2-amine has a molecular weight of 424.63 g/mol, XLogP of 5.66, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[5-hydroxy-3,3a,6-trimethyl-6-[(Z)-prop-1-enyl]-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-7-ylidene]acetaldehyde;N-methylpyridin-2-amine is sourced from PubChem (CID 143830263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).