(20S)-4,5,10-trimethoxy-18-propyl-16,18-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(14),2,4,6,8(13),9,11-heptaene

C25H30N2O3 — CID 52919979

IUPAC(20S)-4,5,10-trimethoxy-18-propyl-16,18-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(14),2,4,6,8(13),9,11-heptaene
SMILESCCCN1C[C@@H]2Cc3c(c4ccc(OC)cc4c4cc(OC)c(OC)cc34)CN2C1
InChIInChI=1S/C25H30N2O3/c1-5-8-26-13-16-9-19-21-11-24(29-3)25(30-4)12-22(21)20-10-17(28-2)6-7-18(20)23(19)14-27(16)15-26/h6-7,10-12,16H,5,8-9,13-15H2,1-4H3/t16-/m0/s1
InChIKeyMHKXHJAFBWDPEZ-INIZCTEOSA-N
MW406.53 g/mol
LogP4.43
Rot. Bonds5

About (20S)-4,5,10-trimethoxy-18-propyl-16,18-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(14),2,4,6,8(13),9,11-heptaene

(20S)-4,5,10-trimethoxy-18-propyl-16,18-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(14),2,4,6,8(13),9,11-heptaene (PubChem CID 52919979) has the molecular formula C25H30N2O3 and a molecular weight of 406.53 g/mol. Its IUPAC name is (20S)-4,5,10-trimethoxy-18-propyl-16,18-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(14),2,4,6,8(13),9,11-heptaene.

Molecular Properties

Compound Name(20S)-4,5,10-trimethoxy-18-propyl-16,18-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(14),2,4,6,8(13),9,11-heptaene
PubChem CID52919979
Molecular FormulaC25H30N2O3
Molecular Weight406.53 g/mol
Exact Mass406.23
IUPAC Name(20S)-4,5,10-trimethoxy-18-propyl-16,18-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(14),2,4,6,8(13),9,11-heptaene
SMILESCCCN1C[C@@H]2Cc3c(c4ccc(OC)cc4c4cc(OC)c(OC)cc34)CN2C1
InChIInChI=1S/C25H30N2O3/c1-5-8-26-13-16-9-19-21-11-24(29-3)25(30-4)12-22(21)20-10-17(28-2)6-7-18(20)23(19)14-27(16)15-26/h6-7,10-12,16H,5,8-9,13-15H2,1-4H3/t16-/m0/s1
InChIKeyMHKXHJAFBWDPEZ-INIZCTEOSA-N
XLogP4.43
TPSA34.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze (20S)-4,5,10-trimethoxy-18-propyl-16,18-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(14),2,4,6,8(13),9,11-heptaene with MolForge

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Related Compounds

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CID 53386926
3,6-dimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[10,9-f]indolizin-7-ol
CID 78090584
(20S)-4,5,10-trimethoxy-18-oxa-16-azapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(14),2,4,6,8(13),9,11-heptaen-17-one
CID 46188458
[(13aS)-2,3-dimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[10,9-f]indolizin-6-yl] ethyl carbonate
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[(13aS)-2,3-dimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[10,9-f]indolizin-6-yl] cyclopropanecarboxylate
CID 162665781
(13aS)-2,3,6,12-tetramethoxy-13a,14-dihydro-9H-phenanthro[9,10-f]indolizin-11-one
CID 88957558
2,3-dimethoxy-6-phenylmethoxy-11,12,13,14,14a,15-hexahydro-9H-phenanthro[9,10-b]quinolizine
CID 72720517
(13aR)-2,3-dimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizine
CID 102266022
(13aR)-6,7-dimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizine
CID 102266023
(13aR,14R)-3,6,7-trimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizin-14-amine
CID 72709742
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CID 162853244

Frequently Asked Questions

What is the IUPAC name of (20S)-4,5,10-trimethoxy-18-propyl-16,18-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(14),2,4,6,8(13),9,11-heptaene?
The IUPAC name of (20S)-4,5,10-trimethoxy-18-propyl-16,18-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(14),2,4,6,8(13),9,11-heptaene (CID 52919979) is (20S)-4,5,10-trimethoxy-18-propyl-16,18-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(14),2,4,6,8(13),9,11-heptaene.
What is the SMILES notation for (20S)-4,5,10-trimethoxy-18-propyl-16,18-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(14),2,4,6,8(13),9,11-heptaene?
The canonical SMILES for (20S)-4,5,10-trimethoxy-18-propyl-16,18-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(14),2,4,6,8(13),9,11-heptaene is CCCN1C[C@@H]2Cc3c(c4ccc(OC)cc4c4cc(OC)c(OC)cc34)CN2C1.
What is the InChIKey of (20S)-4,5,10-trimethoxy-18-propyl-16,18-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(14),2,4,6,8(13),9,11-heptaene?
The InChIKey is MHKXHJAFBWDPEZ-INIZCTEOSA-N. The full InChI is InChI=1S/C25H30N2O3/c1-5-8-26-13-16-9-19-21-11-24(29-3)25(30-4)12-22(21)20-10-17(28-2)6-7-18(20)23(19)14-27(16)15-26/h6-7,10-12,16H,5,8-9,13-15H2,1-4H3/t16-/m0/s1.
What are the key properties of (20S)-4,5,10-trimethoxy-18-propyl-16,18-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(14),2,4,6,8(13),9,11-heptaene?
(20S)-4,5,10-trimethoxy-18-propyl-16,18-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(14),2,4,6,8(13),9,11-heptaene has a molecular weight of 406.53 g/mol, XLogP of 4.43, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (20S)-4,5,10-trimethoxy-18-propyl-16,18-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(14),2,4,6,8(13),9,11-heptaene is sourced from PubChem (CID 52919979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).