(4S)-4-(4,8-dimethoxy-9H-pyrido[3,4-b]indol-1-yl)-7-methoxy-2,3,4,5,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-5-ium

C29H29N4O3+ — CID 163172906

IUPAC(4S)-4-(4,8-dimethoxy-9H-pyrido[3,4-b]indol-1-yl)-7-methoxy-2,3,4,5,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-5-ium
SMILESCOC1=C[NH+]2C(CCC[C@H]2c2ncc(OC)c3c2[nH]c2c(OC)cccc23)c2[nH]c3ccccc3c21
InChIInChI=1S/C29H28N4O3/c1-34-21-13-6-9-17-25-22(35-2)14-30-28(29(25)32-26(17)21)20-12-7-11-19-27-24(23(36-3)15-33(19)20)16-8-4-5-10-18(16)31-27/h4-6,8-10,13-15,19-20,31-32H,7,11-12H2,1-3H3/p+1/t19?,20-/m0/s1
InChIKeyDDKCIHQGLKOPDL-ANYOKISRSA-O
MW481.58 g/mol
LogP5.02
Rot. Bonds4

About (4S)-4-(4,8-dimethoxy-9H-pyrido[3,4-b]indol-1-yl)-7-methoxy-2,3,4,5,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-5-ium

(4S)-4-(4,8-dimethoxy-9H-pyrido[3,4-b]indol-1-yl)-7-methoxy-2,3,4,5,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-5-ium (PubChem CID 163172906) has the molecular formula C29H29N4O3+ and a molecular weight of 481.58 g/mol. Its IUPAC name is (4S)-4-(4,8-dimethoxy-9H-pyrido[3,4-b]indol-1-yl)-7-methoxy-2,3,4,5,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-5-ium.

Molecular Properties

Compound Name(4S)-4-(4,8-dimethoxy-9H-pyrido[3,4-b]indol-1-yl)-7-methoxy-2,3,4,5,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-5-ium
PubChem CID163172906
Molecular FormulaC29H29N4O3+
Molecular Weight481.58 g/mol
Exact Mass481.22
IUPAC Name(4S)-4-(4,8-dimethoxy-9H-pyrido[3,4-b]indol-1-yl)-7-methoxy-2,3,4,5,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-5-ium
SMILESCOC1=C[NH+]2C(CCC[C@H]2c2ncc(OC)c3c2[nH]c2c(OC)cccc23)c2[nH]c3ccccc3c21
InChIInChI=1S/C29H28N4O3/c1-34-21-13-6-9-17-25-22(35-2)14-30-28(29(25)32-26(17)21)20-12-7-11-19-27-24(23(36-3)15-33(19)20)16-8-4-5-10-18(16)31-27/h4-6,8-10,13-15,19-20,31-32H,7,11-12H2,1-3H3/p+1/t19?,20-/m0/s1
InChIKeyDDKCIHQGLKOPDL-ANYOKISRSA-O
XLogP5.02
TPSA76.60 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.58
LogP ≤ 55.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (4S)-4-(4,8-dimethoxy-9H-pyrido[3,4-b]indol-1-yl)-7-methoxy-2,3,4,5,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-5-ium with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-(4,8-dimethoxy-9H-pyrido[3,4-b]indol-1-yl)-7-methoxy-2,3,4,5,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-5-ium?
The IUPAC name of (4S)-4-(4,8-dimethoxy-9H-pyrido[3,4-b]indol-1-yl)-7-methoxy-2,3,4,5,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-5-ium (CID 163172906) is (4S)-4-(4,8-dimethoxy-9H-pyrido[3,4-b]indol-1-yl)-7-methoxy-2,3,4,5,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-5-ium.
What is the SMILES notation for (4S)-4-(4,8-dimethoxy-9H-pyrido[3,4-b]indol-1-yl)-7-methoxy-2,3,4,5,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-5-ium?
The canonical SMILES for (4S)-4-(4,8-dimethoxy-9H-pyrido[3,4-b]indol-1-yl)-7-methoxy-2,3,4,5,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-5-ium is COC1=C[NH+]2C(CCC[C@H]2c2ncc(OC)c3c2[nH]c2c(OC)cccc23)c2[nH]c3ccccc3c21.
What is the InChIKey of (4S)-4-(4,8-dimethoxy-9H-pyrido[3,4-b]indol-1-yl)-7-methoxy-2,3,4,5,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-5-ium?
The InChIKey is DDKCIHQGLKOPDL-ANYOKISRSA-O. The full InChI is InChI=1S/C29H28N4O3/c1-34-21-13-6-9-17-25-22(35-2)14-30-28(29(25)32-26(17)21)20-12-7-11-19-27-24(23(36-3)15-33(19)20)16-8-4-5-10-18(16)31-27/h4-6,8-10,13-15,19-20,31-32H,7,11-12H2,1-3H3/p+1/t19?,20-/m0/s1.
What are the key properties of (4S)-4-(4,8-dimethoxy-9H-pyrido[3,4-b]indol-1-yl)-7-methoxy-2,3,4,5,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-5-ium?
(4S)-4-(4,8-dimethoxy-9H-pyrido[3,4-b]indol-1-yl)-7-methoxy-2,3,4,5,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-5-ium has a molecular weight of 481.58 g/mol, XLogP of 5.02, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(4,8-dimethoxy-9H-pyrido[3,4-b]indol-1-yl)-7-methoxy-2,3,4,5,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-5-ium is sourced from PubChem (CID 163172906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).