3-amino-9-[3-(dimethylamino)prop-1-ynyl]-6,6-dimethyl-8-morpholin-4-yl-5H-benzo[b]carbazol-11-one

C27H30N4O2 — CID 70195285

IUPAC3-amino-9-[3-(dimethylamino)prop-1-ynyl]-6,6-dimethyl-8-morpholin-4-yl-5H-benzo[b]carbazol-11-one
SMILESCN(C)CC#Cc1cc2c(cc1N1CCOCC1)C(C)(C)c1[nH]c3cc(N)ccc3c1C2=O
InChIInChI=1S/C27H30N4O2/c1-27(2)21-16-23(31-10-12-33-13-11-31)17(6-5-9-30(3)4)14-20(21)25(32)24-19-8-7-18(28)15-22(19)29-26(24)27/h7-8,14-16,29H,9-13,28H2,1-4H3
InChIKeyMEOIDAOWFXTHJN-UHFFFAOYSA-N
MW442.56 g/mol
LogP3.37
Rot. Bonds2

About 3-amino-9-[3-(dimethylamino)prop-1-ynyl]-6,6-dimethyl-8-morpholin-4-yl-5H-benzo[b]carbazol-11-one

3-amino-9-[3-(dimethylamino)prop-1-ynyl]-6,6-dimethyl-8-morpholin-4-yl-5H-benzo[b]carbazol-11-one (PubChem CID 70195285) has the molecular formula C27H30N4O2 and a molecular weight of 442.56 g/mol. Its IUPAC name is 3-amino-9-[3-(dimethylamino)prop-1-ynyl]-6,6-dimethyl-8-morpholin-4-yl-5H-benzo[b]carbazol-11-one.

Molecular Properties

Compound Name3-amino-9-[3-(dimethylamino)prop-1-ynyl]-6,6-dimethyl-8-morpholin-4-yl-5H-benzo[b]carbazol-11-one
PubChem CID70195285
Molecular FormulaC27H30N4O2
Molecular Weight442.56 g/mol
Exact Mass442.24
IUPAC Name3-amino-9-[3-(dimethylamino)prop-1-ynyl]-6,6-dimethyl-8-morpholin-4-yl-5H-benzo[b]carbazol-11-one
SMILESCN(C)CC#Cc1cc2c(cc1N1CCOCC1)C(C)(C)c1[nH]c3cc(N)ccc3c1C2=O
InChIInChI=1S/C27H30N4O2/c1-27(2)21-16-23(31-10-12-33-13-11-31)17(6-5-9-30(3)4)14-20(21)25(32)24-19-8-7-18(28)15-22(19)29-26(24)27/h7-8,14-16,29H,9-13,28H2,1-4H3
InChIKeyMEOIDAOWFXTHJN-UHFFFAOYSA-N
XLogP3.37
TPSA74.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.56
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-9-[3-(dimethylamino)prop-1-ynyl]-6,6-dimethyl-8-morpholin-4-yl-5H-benzo[b]carbazol-11-one?
The IUPAC name of 3-amino-9-[3-(dimethylamino)prop-1-ynyl]-6,6-dimethyl-8-morpholin-4-yl-5H-benzo[b]carbazol-11-one (CID 70195285) is 3-amino-9-[3-(dimethylamino)prop-1-ynyl]-6,6-dimethyl-8-morpholin-4-yl-5H-benzo[b]carbazol-11-one.
What is the SMILES notation for 3-amino-9-[3-(dimethylamino)prop-1-ynyl]-6,6-dimethyl-8-morpholin-4-yl-5H-benzo[b]carbazol-11-one?
The canonical SMILES for 3-amino-9-[3-(dimethylamino)prop-1-ynyl]-6,6-dimethyl-8-morpholin-4-yl-5H-benzo[b]carbazol-11-one is CN(C)CC#Cc1cc2c(cc1N1CCOCC1)C(C)(C)c1[nH]c3cc(N)ccc3c1C2=O.
What is the InChIKey of 3-amino-9-[3-(dimethylamino)prop-1-ynyl]-6,6-dimethyl-8-morpholin-4-yl-5H-benzo[b]carbazol-11-one?
The InChIKey is MEOIDAOWFXTHJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O2/c1-27(2)21-16-23(31-10-12-33-13-11-31)17(6-5-9-30(3)4)14-20(21)25(32)24-19-8-7-18(28)15-22(19)29-26(24)27/h7-8,14-16,29H,9-13,28H2,1-4H3.
What are the key properties of 3-amino-9-[3-(dimethylamino)prop-1-ynyl]-6,6-dimethyl-8-morpholin-4-yl-5H-benzo[b]carbazol-11-one?
3-amino-9-[3-(dimethylamino)prop-1-ynyl]-6,6-dimethyl-8-morpholin-4-yl-5H-benzo[b]carbazol-11-one has a molecular weight of 442.56 g/mol, XLogP of 3.37, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-9-[3-(dimethylamino)prop-1-ynyl]-6,6-dimethyl-8-morpholin-4-yl-5H-benzo[b]carbazol-11-one is sourced from PubChem (CID 70195285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).